Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 10Herb: 12Ingredient: 1Meta-analysis: 2Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17549
- Core Entity Id
- 22677
- Source Entity Count
- 1
- Preferred Name
- Ldp
- Name En
- Pubchem Id
- 681
- Smiles Canonical
- C1=CC(=C(C=C1CCN)O)O
- Molecular Formula
- C8H11NO2
- Molecular Weight
- 153.1810
- Inchikey
- VYFYYTLLBUKUHU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
- Isomeric Smiles
- C1=CC(=C(C=C1CCN)O)O
- Cas Id
- Ob Score
- 74.3990
- Mol Logp
- 0.5990
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5450
- Polar Surface Area
- 66.4800
- Molecular Volume
- 122.4500
- Alogp
- 0.7730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ldp
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dopamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dopamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dopamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dopamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dopamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
LDP
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ldp
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ldp
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ldp
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
马齿苋; 金雀儿; 山药; 金雀花; 香蕉; 暗绿龙舌兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA CHI XIAN; JIN QUE ER; SHAN YAO; JIN QUE ER; XIANG JIAO; AN LU LONG SHE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purslane; Scotch Broom; Common Yam; Common Banana; Peyote
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3H)-Dopamine
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-(2-aminoethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-(2-aminoethyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-(2-aminoethyl)-, labeled with tritium
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3, 4-Dihydroxyphenethylamine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxyphenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxyphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxyphenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxyphenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxtyramine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxytyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxytyramine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxytyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-Aminoethyl)-1,2-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Aminoethyl)-1,2-bezenediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Aminoethyl)benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-Aminoethyl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-Aminoethyl)benzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Aminoethyl)catechol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-aminoethyl)-pyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
50444-17-2
Role
alias
Source
TCMBank
Preferred
No
Name
51-61-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
51-61-6
Role
alias
Source
HERB_v2
Preferred
No
Name
51-61-6
Role
alias
Source
TCMBank
Preferred
No
Name
62-31-7 (HYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS156129
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001123
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001932
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000001
Role
alias
Source
TCMBank
Preferred
No
Name
C03758
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18243
Role
alias
Source
TCMBank
Preferred
No
Name
DOPAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000780
Role
alias
Source
TCMBank
Preferred
No
Name
Dopamin
Role
alias
Source
TCMBank
Preferred
No
Name
Dopamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dopamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dopamina [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Dopamine (USAN)(*hydrochloride*)
Role
alias
Source
TCMBank
Preferred
No
Name
Dopaminum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Dophamine
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-110-0
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3068
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxytyramin
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxytyramin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxytyramin
Role
alias
Source
HERB_v2
Preferred
No
Name
IDI1_000780
Role
alias
Source
TCMBank
Preferred
No
Name
Intropin {[as} hydrochloride]
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000780
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001492
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002388
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002484
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004060
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004956
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005052
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006628
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007524
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007620
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001152
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002867
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002962
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001129
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002388
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002484
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001492
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002393
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002491
Role
alias
Source
TCMBank
Preferred
No
Name
KW-3-060
Role
alias
Source
TCMBank
Preferred
No
Name
L-DOPAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-H-8502
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000586
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015519-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096050-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096050-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096050-04
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000780
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 173182
Role
alias
Source
TCMBank
Preferred
No
Name
NSC169105 (HYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_088821
Role
alias
Source
TCMBank
Preferred
No
Name
Oxytyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxytyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxytyramine
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrocatechol, 4-(2-aminoethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrocatechol, 4-(2-aminoethyl)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004044
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001205
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505155
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001023
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000406
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000525
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000945
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001012
Role
alias
Source
TCMBank
Preferred
No
Name
a-(3,4-Dihydroxyphenyl)-b-aminoethane
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-(3,4-Dihydroxyphenyl)-beta-aminoethane
Role
alias
Source
TCMBank
Preferred
No
Name
cMAP_000036
Role
alias
Source
TCMBank
Preferred
No
Name
cMAP_000065
Role
alias
Source
TCMBank
Preferred
No
Name
dopamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dopamine
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxytyramine
Role
alias
Source
TCMBank
Preferred
No
Name
hydroxytyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxytyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
intropin
Role
alias
Source
itcmdb_public
Preferred
No
Name
intropin
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Hydroxytyramine-
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.78-comp16
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio705-8
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio801-comp8
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dopamine马齿苋; 金雀儿; 山药; 金雀花; 香蕉; 暗绿龙舌兰MA CHI XIAN; JIN QUE ER; SHAN YAO; JIN QUE ER; XIANG JIAO; AN LU LONG SHE LANPurslane; Scotch Broom; Common Yam; Common Banana; Peyote(3H)-Dopamine1,2-Benzenediol, 4-(2-aminoethyl)-1,2-Benzenediol, 4-(2-aminoethyl)- (9CI)1,2-Benzenediol, 4-(2-aminoethyl)-, labeled with tritium2-(3,4-dihydroxyphenyl)ethylamine3, 4-Dihydroxyphenethylamine hydrochloride3,4-Dihydroxyphenylethylamine3,4-dihydroxyphenethylamine3-Hydroxtyramine3-Hydroxytyramine4-(2-Aminoethyl)-1,2-benzenediol4-(2-Aminoethyl)-1,2-bezenediol4-(2-Aminoethyl)benzene-1,2-diol4-(2-Aminoethyl)catechol4-(2-aminoethyl)-pyrocatechol50444-17-251-61-662-31-7 (HYDROCHLORIDE)AIDS156129BPBio1_001123BSPBio_001932Biomol-NT_000001C03758CHEBI:18243DivK1c_000780DopaminDopamina [INN-Spanish]Dopamine (USAN)(*hydrochloride*)Dopaminum [INN-Latin]DophamineEINECS 200-110-0HSDB 3068HydroxytyraminIDI1_000780Intropin {[as} hydrochloride]KBio1_000780KBio2_001492KBio2_002388KBio2_002484KBio2_004060KBio2_004956KBio2_005052KBio2_006628KBio2_007524KBio2_007620KBio3_001152KBio3_002867KBio3_002962KBioGR_001129KBioGR_002388KBioGR_002484KBioSS_001492KBioSS_002393KBioSS_002491KW-3-060L-DOPAMINELopac-H-8502Lopac0_000586NCGC00015519-01NCGC00096050-01NCGC00096050-02NCGC00096050-04NINDS_000780NSC 173182NSC169105 (HYDROCHLORIDE)Oprea1_088821OxytyraminePyrocatechol, 4-(2-aminoethyl)-Pyrocatechol, 4-(2-aminoethyl)- (8CI)SBB004044SPBio_001205SPECTRUM1505155Spectrum2_001023Spectrum3_000406Spectrum4_000525Spectrum5_000945Spectrum_001012a-(3,4-Dihydroxyphenyl)-b-aminoethanealpha-(3,4-Dihydroxyphenyl)-beta-aminoethanecMAP_000036cMAP_000065hydroxytyramineintropinm-Hydroxytyramine-nchembio.78-comp16nchembio705-8nchembio801-comp8
Cross References
Trusted external identifiers retained for this final record.
Cas
50444-17-2
Hit
C0034
Herb
HBIN024421HBIN032819
Npass
NPC146422NPC44382
Tcmid
6558
Tcmsp
MOL005442
Sym Map
SMIT01386SMIT07198
Tcm Id
4734
Pub Chem
681
Tcmbank
TCMBANKIN016419TCMBANKIN055817TCMBANKIN058162
Etcm Ingredient
Dopamine
Itcmdb Generated
ITX-INGREDIENT-085EF728AC52ITX-INGREDIENT-096EE2C8E2E0ITX-INGREDIENT-56C448FCED93ITX-INGREDIENT-F8EB0DF639D5
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
2.79708
Jy
2.88634
Bic
0.76535
Cic
0.54545
Phi
2.5932
Sic
0.84232
Log D
-0.21
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
0.773
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.42232
In Ch I
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Mol Wt
153.181
Pmi X
24.505928.7963
Energy
13.5513.79
Sc 3 C
3
Sc 3 P
16
Smiles
C1=CC(=C(C=C1CCN)O)Oc1(O[H])c([H])c(C([H])([H])C([H])([H])N([H])[H])c([H])c([H])c1O[H]c1([H])c(O[H])c(O[H])c([H])c([H])c1C([H])([H])C([H])([H])N([H])[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.67552
Chi 3 P
3.4037
Chi V 0
6.11804
Chi V 1
3.44704
Chi V 2
2.36174
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
0.5989999999999995
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
42.674
Chi 3 Ch
0
Dipole X
-1.644571.52237
Dipole Y
-1.516121.59401
Dipole Z
-0.000120
Iac Mean
1.54789
In Ch Ikey
VYFYYTLLBUKUHU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
74.39974.39949774.39949711
Suppress
0
Tcm Name
马齿苋马齿苋; 金雀儿; 山药; 金雀花; 香蕉; 暗绿龙舌兰
Admet Bbb
-0.994
Chi V 3 C
0.24695
Chi V 3 P
1.47283
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
3
Iac Total
34.0537
Jurs Rasa
0.512190.51303
Jurs Rncg
0.29337
Jurs Rncs
13.893814.1452
Jurs Rpcg
0.50063
Jurs Rpcs
3.7484
Jurs Rpsa
0.486960.4878
Jurs Sasa
310.754312.596
Jurs Tasa
159.166160.373
Jurs Tpsa
151.588152.222
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.831445.961
Shadow Xz
29.660329.7378
Shadow Yz
16.757418.4015
Shadow Nu
3.182923.19918
Tcm Name2
MA CHI XIAN; JIN QUE ER; SHAN YAO; JIN QUE ER; XIANG JIAO; AN LU LONG SHE LAN
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/马齿苋/structure/dopamine.mol2/TCM_database/2003_3d_all/2616.mol2
Reference
2, 6, 658
Chi V 3 Ch
0
Dipole Mag
2.20422.23678
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
17.966
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.199
Kappa 2 Am
3.47911
Kappa 3 Am
2.01189
Num Hdonors
3
Num Chains
3
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
4.712
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.754
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
5.304
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.805-284.579
Jurs Dpsa 3
58.021858.101
Jurs Fnsa 1
0.951810.95518
Jurs Fnsa 2
-1.16204-1.16616
Jurs Fnsa 3
-0.18107-0.18209
Jurs Fpsa 1
0.044810.04818
Jurs Fpsa 2
0.009080.00977
Jurs Fpsa 3
0.004540.00488
Jurs Pnsa 1
295.779298.587
Jurs Pnsa 2
-361.108-364.536
Jurs Pnsa 3
-56.5826-56.6012
Jurs Ppsa 1
14.008514.9746
Jurs Ppsa 3
1.420581.51841
Jurs Wnsa 1
91.914793.3371
Jurs Wnsa 2
-112.216-113.952
Jurs Wnsa 3
-17.5833-17.6933
Jurs Wpsa 1
4.3794.65342
Jurs Wpsa 3
0.444060.47185
Num Pi Bonds
0
Tcm Name En
Portulaca oleraceaPurslane; Scotch Broom; Common Yam; Common Banana; Peyote
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
68.17
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.261
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
3
Num H Donors
3
Admet Alog P98
0.773
Admet Ext Ppb
-12.0619
Drug Likeness
0.545
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.814221.83493
Shadow Xyfrac
0.60.65674
Shadow Xzfrac
0.804040.80606
Shadow Yzfrac
0.76430.76851
Strain Energy
14.6414.9
Es Count Ss Ch2
2
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
153.079
Molecular Sasa
331.241
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.822310.8776
Shadow Ylength
6.44837.04211
Shadow Zlength
3.400093.40013
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1CCN)O)O
Molecular Savol
289.826
Molecule Weight
153.2
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.4853
Admet Solubility
-0.552
Canonical Smiles
C1=CC(=C(C=C1CCN)O)O
Herb Alias Names
4-(2-Aminoethyl)benzene-1,2-diol51-61-63-HydroxytyramineOxytyramineHydroxytyraminDopamin3,4-dihydroxyphenethylaminehydroxytyramineintropin
Minimized Energy
-1.09-1.11
Molecular Weight
153.080
Molecular Volume
122.45124.16
Molecular Weight
153.178153.18 g/mol
Molecule Formula
C8H11NO2
Num Macro Chains
0
Molecular Formula
C8H11NO2
Molecular Formula
C8H11NO2
Molecular Formula
C8H11NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
140.186
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.073
Admet Ext Hepatotoxic
-3.28457
Admet Unknown Alog P98
0
Molecular Surface Area
167.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
66.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.423
Admet Ext Ppb Applicability#Md
8.121
Fda Maximum Daily Dose (Fdamdd)
0.290
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.363
Admet Ext Ppb Applicability#Mdpvalue
0.999972
Molecular Fractional Polar Surface Area
0.395
Admet Ext Hepatotoxic Applicability#Md
7.29677
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001326
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.985638
Quantitative Estimate Of Drug Likeness（Qed）
0.545