Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36128
- Core Entity Id
- 43347
- Source Entity Count
- 1
- Preferred Name
- Unal
- Name En
- Pubchem Id
- 403
- Smiles Canonical
- C1=CC(=CC=C1N)O
- Molecular Formula
- C6H7NO
- Molecular Weight
- 109.1280
- Inchikey
- PLIKAWJENQZMHA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
- Isomeric Smiles
- C1=CC(=CC=C1N)O
- Cas Id
- 123-30-8
- Ob Score
- 67.6160
- Mol Logp
- 0.9744
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3850
- Polar Surface Area
- 46.2500
- Molecular Volume
- 86.0900
- Alogp
- 0.8410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Unal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Unal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Unal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
123-30-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-30-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4-aminobenzenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-aminobenzenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-aminophenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-aminophenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxyaniline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxyaniline
Role
alias
Source
HERB_v2
Preferred
No
Name
Certinal
Role
alias
Source
HERB_v2
Preferred
No
Name
Certinal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citol
Role
alias
Source
HERB_v2
Preferred
No
Name
Citol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paranol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paranol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-aminophenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-aminophenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxyaniline
Role
alias
Source
HERB_v2
Preferred
No
Name
p-hydroxyaniline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Para-Aminophenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
para-Aminophenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
附子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prepared Common Monkshood Daughter Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
p-aminophenol;para-aminophenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Amino-4-hydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
135807-EP2371803A1
Role
alias
Source
TCMBank
Preferred
No
Name
135807-EP2377843A1
Role
alias
Source
TCMBank
Preferred
No
Name
35837_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
4-AMINO-PHENOL
Role
alias
Source
TCMBank
Preferred
No
Name
4-Amino-1-hydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminophenol (Acetaminophen Related Compound K) (Paracetamol Impurity K), Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminophenol, 250 mug/mL in acetonitrile, certified reference material, ampule of 1 mL
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminophenol, >=98%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminophenol, >=99% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminophenol, PESTANAL(R), analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminophenol, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminophenol, technical grade, 95%
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-aniline
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxyphenylamine
Role
alias
Source
TCMBank
Preferred
No
Name
4NL
Role
alias
Source
TCMBank
Preferred
No
Name
51-78-5 (HCL)
Role
alias
Source
TCMBank
Preferred
No
Name
51-78-5 (hydrochloride)
Role
alias
Source
TCMBank
Preferred
No
Name
52985-09-8
Role
alias
Source
TCMBank
Preferred
No
Name
60034_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
63084-98-0 (sulfate [2:1])
Role
alias
Source
TCMBank
Preferred
No
Name
9225-EP2275420A1
Role
alias
Source
TCMBank
Preferred
No
Name
9225-EP2280008A2
Role
alias
Source
TCMBank
Preferred
No
Name
9225-EP2308872A1
Role
alias
Source
TCMBank
Preferred
No
Name
9225-EP2316829A1
Role
alias
Source
TCMBank
Preferred
No
Name
A0384
Role
alias
Source
TCMBank
Preferred
No
Name
A71328_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AB1009438
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L195P
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q523T
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q523U
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209aoj
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-14872
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS019902
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-333/25022099
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-51764
Role
alias
Source
TCMBank
Preferred
No
Name
AK-46590
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119829
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016371265
Role
alias
Source
TCMBank
Preferred
No
Name
AM86423
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22912
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24398
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-18113
Role
alias
Source
TCMBank
Preferred
No
Name
AS04549
Role
alias
Source
TCMBank
Preferred
No
Name
Acetaminophen Impurity K
Role
alias
Source
TCMBank
Preferred
No
Name
Aminophenol, p-
Role
alias
Source
TCMBank
Preferred
No
Name
Azol
Role
alias
Source
TCMBank
Preferred
No
Name
BASF Ursol P Base
Role
alias
Source
TCMBank
Preferred
No
Name
BBL011574
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-6973
Role
alias
Source
TCMBank
Preferred
No
Name
BC227837
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM26195
Role
alias
Source
TCMBank
Preferred
No
Name
BG00599911
Role
alias
Source
TCMBank
Preferred
No
Name
Benzofur P
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Oxidation Base 6
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Oxidation Base 6A
Role
alias
Source
TCMBank
Preferred
No
Name
C02372
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-123-30-8
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4146
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17602
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1142
Role
alias
Source
TCMBank
Preferred
No
Name
CI 76550
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-12175
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-259
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0006652
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
D07MTM
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_4499
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_24499
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77429
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3024499
Role
alias
Source
TCMBank
Preferred
No
Name
Durafur Brown R (Salt/Mix)
Role
alias
Source
TCMBank
Preferred
No
Name
Durafur Brown RB
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-616-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-616-2
Role
alias
Source
TCMBank
Preferred
No
Name
Energol
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:117708
Role
alias
Source
TCMBank
Preferred
No
Name
F2190-0438
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0617593
Role
alias
Source
TCMBank
Preferred
No
Name
Fouramine P
Role
alias
Source
TCMBank
Preferred
No
Name
Fourrine 84
Role
alias
Source
TCMBank
Preferred
No
Name
Fourrine P Base
Role
alias
Source
TCMBank
Preferred
No
Name
Furro P (Salt/Mix)
Role
alias
Source
TCMBank
Preferred
No
Name
Furro P Base
Role
alias
Source
TCMBank
Preferred
No
Name
Futramine P (Salt/Mix)
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2640
Role
alias
Source
TCMBank
Preferred
No
Name
I01-0483
Role
alias
Source
TCMBank
Preferred
No
Name
I924
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H
Role
alias
Source
TCMBank
Preferred
No
Name
J-004908
Role
alias
Source
TCMBank
Preferred
No
Name
J-514454
Role
alias
Source
TCMBank
Preferred
No
Name
KB-189354
Role
alias
Source
TCMBank
Preferred
No
Name
KB-79942
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000000HN
Role
alias
Source
TCMBank
Preferred
No
Name
KSC354Q5H
Role
alias
Source
TCMBank
Preferred
No
Name
Kodelon
Role
alias
Source
TCMBank
Preferred
No
Name
L-1224
Role
alias
Source
TCMBank
Preferred
No
Name
LS-676
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3319647085
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00007869
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066356
Role
alias
Source
TCMBank
Preferred
No
Name
Mesalazine impurity A, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-641-054
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090816-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090816-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090816-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090816-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090816-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00258583-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-1545
Role
alias
Source
TCMBank
Preferred
No
Name
Nako Brown R
Role
alias
Source
TCMBank
Preferred
No
Name
PLIKAWJENQZMHA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Paramidophenol
Role
alias
Source
TCMBank
Preferred
No
Name
Pelagol CP (Salt/Mix)
Role
alias
Source
TCMBank
Preferred
No
Name
Pelagol Grey CP (Salt/Mix)
Role
alias
Source
TCMBank
Preferred
No
Name
Pelagol Grey P Base
Role
alias
Source
TCMBank
Preferred
No
Name
Pelagol P Base
Role
alias
Source
TCMBank
Preferred
No
Name
Peltol P (Salt/Mix)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, p-amino-
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem22199
Role
alias
Source
TCMBank
Preferred
No
Name
R7P8FRP05V
Role
alias
Source
TCMBank
Preferred
No
Name
RP18925
Role
alias
Source
TCMBank
Preferred
No
Name
Renal AC
Role
alias
Source
TCMBank
Preferred
No
Name
Rodinal
Role
alias
Source
TCMBank
Preferred
No
Name
SBB059792
Role
alias
Source
TCMBank
Preferred
No
Name
SC-19013
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3424
Role
alias
Source
TCMBank
Preferred
No
Name
SGCUT00256
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000471841
Role
alias
Source
TCMBank
Preferred
No
Name
ST088538
Role
alias
Source
TCMBank
Preferred
No
Name
ST2405553
Role
alias
Source
TCMBank
Preferred
No
Name
STK286017
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003672
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0083709
Role
alias
Source
TCMBank
Preferred
No
Name
Takatol
Role
alias
Source
TCMBank
Preferred
No
Name
Tertral P Base
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_113242
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_113477
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_113477_1
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201030
Role
alias
Source
TCMBank
Preferred
No
Name
UN 2512
Role
alias
Source
TCMBank
Preferred
No
Name
UNAL
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-LST7140D72 component PLIKAWJENQZMHA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-R7P8FRP05V
Role
alias
Source
TCMBank
Preferred
No
Name
Ursol P
Role
alias
Source
TCMBank
Preferred
No
Name
Ursol P Base
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: ZR DQ
Role
alias
Source
TCMBank
Preferred
No
Name
Z57127517
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04623758
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4623758
Role
alias
Source
TCMBank
Preferred
No
Name
Zoba Brown P Base
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000462
Role
alias
Source
TCMBank
Preferred
No
Name
c0090
Role
alias
Source
TCMBank
Preferred
No
Name
p-Aminofenol
Role
alias
Source
TCMBank
Preferred
No
Name
p-Aminofenol [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
p-Aminophenol [UN2512] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxyphenylamine
Role
alias
Source
TCMBank
Preferred
No
Name
p-amino-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
p-aminobenzenol
Role
alias
Source
TCMBank
Preferred
No
Name
para aminophenol
Role
alias
Source
TCMBank
Preferred
No
Name
para-hydroxyaniline
Role
alias
Source
TCMBank
Preferred
No
Name
phenol derivative, 9
Role
alias
Source
TCMBank
Preferred
No
Name
to_000006
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
123-30-84-aminobenzenol4-aminophenol4-hydroxyanilineCertinalCitolParanolPhenol, 4-amino-p-aminophenolp-hydroxyanilinePara-Aminophenol附子FU ZIPrepared Common Monkshood Daughter Rootp-aminophenol;para-aminophenol1-Amino-4-hydroxybenzene135807-EP2371803A1135807-EP2377843A135837_RIEDEL4-AMINO-PHENOL4-Amino-1-hydroxybenzene4-Aminophenol (Acetaminophen Related Compound K) (Paracetamol Impurity K), Pharmaceutical Secondary Standard4-Aminophenol, 250 mug/mL in acetonitrile, certified reference material, ampule of 1 mL4-Aminophenol, >=98%4-Aminophenol, >=99% (HPLC)4-Aminophenol, PESTANAL(R), analytical standard4-Aminophenol, United States Pharmacopeia (USP) Reference Standard4-Aminophenol, technical grade, 95%4-hydroxy-aniline4-hydroxyphenylamine4NL51-78-5 (HCL)51-78-5 (hydrochloride)52985-09-860034_RIEDEL63084-98-0 (sulfate [2:1])9225-EP2275420A19225-EP2280008A29225-EP2308872A19225-EP2316829A1A0384A71328_ALDRICHAB1009438AC1L195PAC1Q523TAC1Q523UACMC-209aojAI3-14872AIDS019902AJ-333/25022099AJ-51764AK-46590AKOS000119829AKOS016371265AM86423AN-22912AN-24398ANW-18113AS04549Acetaminophen Impurity KAminophenol, p-AzolBASF Ursol P BaseBBL011574BB_SC-6973BC227837BDBM26195BG00599911Benzofur PC.I. Oxidation Base 6C.I. Oxidation Base 6AC02372CAS-123-30-8CCRIS 4146CHEBI:17602CHEMBL1142CI 76550CJ-12175CPD-259CS-0006652Certified Reference MaterialD07MTMDSSTox_CID_4499DSSTox_GSID_24499DSSTox_RID_77429DTXSID3024499Durafur Brown R (Salt/Mix)Durafur Brown RBEC 204-616-2EINECS 204-616-2EnergolEpitope ID:117708F2190-0438FT-0617593Fouramine PFourrine 84Fourrine P BaseFurro P (Salt/Mix)Furro P BaseFutramine P (Salt/Mix)HSDB 2640I01-0483I924InChI=1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7HJ-004908J-514454KB-189354KB-79942KS-000000HNKSC354Q5HKodelonL-1224LS-676MCULE-3319647085MFCD00007869MLS001066356Mesalazine impurity A, European Pharmacopoeia (EP) Reference StandardMolPort-001-641-054NCGC00090816-01NCGC00090816-02NCGC00090816-03NCGC00090816-04NCGC00090816-05NCGC00258583-01NSC-1545Nako Brown RPLIKAWJENQZMHA-UHFFFAOYSA-NParamidophenolPelagol CP (Salt/Mix)Pelagol Grey CP (Salt/Mix)Pelagol Grey P BasePelagol P BasePeltol P (Salt/Mix)Phenol, p-amino-PubChem22199R7P8FRP05VRP18925Renal ACRodinalSBB059792SC-19013SCHEMBL3424SGCUT00256SMR000471841ST088538ST2405553STK286017TR-003672TRA0083709TakatolTertral P BaseTox21_113242Tox21_113477Tox21_113477_1Tox21_201030UN 2512UNII-LST7140D72 component PLIKAWJENQZMHA-UHFFFAOYSA-NUNII-R7P8FRP05VUrsol PUrsol P BaseWLN: ZR DQZ57127517ZINC04623758ZINC4623758Zoba Brown P Basebmse000462c0090p-Aminofenolp-Aminofenol [Czech]p-Aminophenol [UN2512] [Poison]p-Hydroxyphenylaminep-amino-phenolp-aminobenzenolpara aminophenolpara-hydroxyanilinephenol derivative, 9to_000006
Cross References
Trusted external identifiers retained for this final record.
Cas
123-30-8
Herb
HBIN047506HBIN038727HBIN038823
Tcmid
106125585
Tcmsp
MOL002428
Sym Map
SMIT04666SMIT14268SMIT18906
Pub Chem
403
Tcmbank
TCMBANKIN024013TCMBANKIN058259
Drug Bank
DB14144
Itcmdb Generated
ITX-INGREDIENT-AC163CE6DE48
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.9727
Jy
3.05112
Bic
0.43359
Cic
1.5
Phi
1.17778
Sic
0.5
Log D
0.831
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
0.841
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.36504
In Ch I
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
Mol Wt
109.128
Pmi X
11.7232
Cas Id
123-30-8
Energy
14.29
Sc 3 C
2
Sc 3 P
10
Smiles
c1([H])c(N([H])[H])c([H])c([H])c(O[H])c1[H]
Zagreb
36
Chi 3 C
0.57735
Chi 3 P
2.30453
Chi V 0
4.33396
Chi V 1
2.33364
Chi V 2
1.59153
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
Mol Log P
0.9743999999999997
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
32.452
Chi 3 Ch
0
Dipole X
-0.29012
Dipole Y
0.51748
Dipole Z
0.00014
Iac Mean
1.5628
In Ch Ikey
PLIKAWJENQZMHA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
67.61667.61608168
Suppress
0
Tcm Name
附子
Admet Bbb
-0.643
Chi V 3 C
0.17076
Chi V 3 P
0.89308
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
2
Iac Total
23.4421
Jurs Rasa
0.57241
Jurs Rncg
0.44652
Jurs Rncs
23.252
Jurs Rpcg
0.85632
Jurs Rpcs
6.41158
Jurs Rpsa
0.42758
Jurs Sasa
245.571
Jurs Tasa
140.568
Jurs Tpsa
105.003
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
32.7197
Shadow Xz
23.0323
Shadow Yz
14.9615
Shadow Nu
2.54503
Tcm Name2
FU ZI
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/376.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.59325
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.701
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.12326
Kappa 2 Am
1.8391
Kappa 3 Am
1.22402
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.398
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.918
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
5.315
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.588
Jurs Dpsa 3
39.9949
Jurs Fnsa 1
0.94098
Jurs Fnsa 2
-0.76052
Jurs Fnsa 3
-0.16035
Jurs Fpsa 1
0.05901
Jurs Fpsa 2
0.00492
Jurs Fpsa 3
0.00251
Jurs Pnsa 1
231.08
Jurs Pnsa 2
-186.761
Jurs Pnsa 3
-39.3763
Jurs Ppsa 1
14.4916
Jurs Ppsa 3
0.61861
Jurs Wnsa 1
56.7464
Jurs Wnsa 2
-45.8632
Jurs Wnsa 3
-9.66968
Jurs Wpsa 1
3.55871
Jurs Wpsa 3
0.15191
Num Pi Bonds
0
Tcm Name En
Prepared Common Monkshood Daughter Root
Admet Psa 2 D
47.355
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
0.841
Admet Ext Ppb
-7.34067
Drug Likeness
0.385
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.34996
Shadow Xyfrac
0.64924
Shadow Xzfrac
0.78282
Shadow Yzfrac
0.75555
Strain Energy
14.76
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
109.053
Molecular Sasa
272.046
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.65331
Shadow Ylength
5.82398
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1N)O
Molecular Savol
239.67
Molecule Weight
109.14
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.68112
Admet Solubility
-0.515
Canonical Smiles
C1=CC(=CC=C1N)O
Herb Alias Names
4-aminophenol123-30-8p-aminophenol4-hydroxyanilinep-hydroxyanilinePhenol, 4-amino-Paranol4-aminobenzenolCertinalCitol
Minimized Energy
-0.47
Molecular Volume
86.09
Molecular Weight
109.126
Num Macro Chains
0
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
104.684
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.746
Admet Ext Hepatotoxic
0.335558
Admet Unknown Alog P98
0
Molecular Surface Area
119.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
46.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.384
Admet Ext Ppb Applicability#Md
9.0062
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9546
Admet Ext Ppb Applicability#Mdpvalue
0.996653
Molecular Fractional Polar Surface Area
0.387
Admet Ext Hepatotoxic Applicability#Md
9.12992
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024076
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.392605