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
Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24639
- Core Entity Id
- 30580
- Source Entity Count
- 1
- Preferred Name
- Limetin
- Name En
- Pubchem Id
- 2775
- Smiles Canonical
- COC1=CC2=C(C=CC(=O)O2)C(=C1)OC
- Molecular Formula
- C11H10O4
- Molecular Weight
- 206.1970
- Inchikey
- NXJCRELRQHZBQA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C=CC(=O)O2)C(=C1)OC
- Cas Id
- 487-06-9
- Ob Score
- 36.6310
- Mol Logp
- 1.8102
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7030
- Polar Surface Area
- 44.7600
- Molecular Volume
- 157.0900
- Alogp
- 1.8660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Limetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Limetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Limetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 5,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 5,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-06-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-06-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dimethoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dimethoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dimethoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dimethoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dimethoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dimethoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citraptene
Role
alias
Source
HERB_v2
Preferred
No
Name
Citraptene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citroptene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citroptene
Role
alias
Source
HERB_v2
Preferred
No
Name
Limettin
Role
alias
Source
HERB_v2
Preferred
No
Name
Limettin
Role
alias
Source
itcmdb_public
Preferred
No
Name
citropten
Role
alias
Source
HERB_v2
Preferred
No
Name
citropten
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-methoxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Citropten
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wilson Citron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
香橼;佛手
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN;FO SHOU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
limettin
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
116238_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
487D069
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dimethoxy-2-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dimethoxy-2H-1-benzo-pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dimethoxycoumarin, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dimethyloxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-03-00199 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
9155AF
Role
alias
Source
TCMBank
Preferred
No
Name
A827593
Role
alias
Source
TCMBank
Preferred
No
Name
AC-20780
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1EFT
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1AM7E
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36094
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS026325
Role
alias
Source
TCMBank
Preferred
No
Name
AK167951
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015915990
Role
alias
Source
TCMBank
Preferred
No
Name
AN-45243
Role
alias
Source
TCMBank
Preferred
No
Name
AQ-358/43417403
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM93217
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K78612426-001-02-6
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0187066
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003016
Role
alias
Source
TCMBank
Preferred
No
Name
C-10266
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-487-06-9
Role
alias
Source
TCMBank
Preferred
No
Name
CC-20975
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-40277
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3595
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:113528
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL481049
Role
alias
Source
TCMBank
Preferred
No
Name
COUMARIN, 5,7-DIMETHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J0961
Role
alias
Source
TCMBank
Preferred
No
Name
Citropten, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin derivative, 2a
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
DB-051575
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_21421
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_41421
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_79725
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1041421
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000391
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-646-4
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0619848
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1921E18
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268I06
Role
alias
Source
TCMBank
Preferred
No
Name
HMS501D13
Role
alias
Source
TCMBank
Preferred
No
Name
I14-52904
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000391
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
Role
alias
Source
TCMBank
Preferred
No
Name
JWE1QQ247N
Role
alias
Source
TCMBank
Preferred
No
Name
KB-73158
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000391
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000723
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003291
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005859
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002236
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001222
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000723
Role
alias
Source
TCMBank
Preferred
No
Name
LS-55181
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8767481325
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006870
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002207304
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002472928
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002703744
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-665-736
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094841-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094841-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094841-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094841-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178344-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00254844-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000391
Role
alias
Source
TCMBank
Preferred
No
Name
NSC102793
Role
alias
Source
TCMBank
Preferred
No
Name
NSC217987
Role
alias
Source
TCMBank
Preferred
No
Name
NXJCRELRQHZBQA-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
NXJCRELRQHZBQA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
OR345352
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL516577
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066597.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112321
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000707
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500707
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002446
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002446-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST50319835
Role
alias
Source
TCMBank
Preferred
No
Name
ST5319835
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000814
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001398
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000781
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001348
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000243
Role
alias
Source
TCMBank
Preferred
No
Name
TC-168439
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_300942
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-JWE1QQ247N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB002255
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057754
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC57754
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 5,7-dimethoxy-487-06-95,7-Dimethoxy-2H-chromen-2-one5,7-Dimethoxycoumarin5,7-dimethoxychromen-2-oneCitrapteneCitropteneLimettincitropten5,7-methoxycoumarin香橼XIANG YUANWilson Citron香橼;佛手Citrus medica LXIANG YUAN;FO SHOU5.理气药(22-22)qi-regulating medicinal116238_ALDRICH2H-1-Benzopyran-2-one,7-dimethoxy-487D0695,7-Dimethoxy-2-benzopyrone5,7-Dimethoxy-2H-1-benzo-pyran-2-one5,7-Dimethoxycoumarin, 98%5,7-Dimethyloxy-2H-1-benzopyran-2-one5,7-dimethoxy-1-benzopyran-2-one5,7-dimethoxy-2-chromenone5,7-dimethoxy-coumarin5-18-03-00199 (Beilstein Handbook Reference)9155AFA827593AC-20780AC1L1EFTACMC-1AM7EAI3-36094AIDS026325AK167951AKOS015915990AN-45243AQ-358/43417403BDBM93217BRD-K78612426-001-02-6BRN 0187066BSPBio_003016C-10266CAS-487-06-9CC-20975CCG-40277CCRIS 3595CHEBI:113528CHEMBL481049COUMARIN, 5,7-DIMETHOXY-CTK4J0961Citropten, analytical standardCoumarin derivative, 2aCoumarin,7-dimethoxy-DB-051575DSSTox_CID_21421DSSTox_GSID_41421DSSTox_RID_79725DTXSID1041421DivK1c_000391EINECS 207-646-4FT-0619848HMS1921E18HMS2268I06HMS501D13I14-52904IDI1_000391InChI=1/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3JWE1QQ247NKB-73158KBio1_000391KBio2_000723KBio2_003291KBio2_005859KBio3_002236KBioGR_001222KBioSS_000723LS-55181MCULE-8767481325MFCD00006870MLS002207304MLS002472928MLS002703744MolPort-003-665-736NCGC00094841-01NCGC00094841-02NCGC00094841-03NCGC00094841-04NCGC00178344-01NCGC00254844-01NINDS_000391NSC102793NSC217987NXJCRELRQHZBQA-UHFFFAOYSA-NXJCRELRQHZBQA-UHFFFAOYSA-NOR345352SCHEMBL516577SDCCGMLS-0066597.P001SMR000112321SPBio_000707SPECTRUM1500707SR-05000002446SR-05000002446-1ST50319835ST5319835Spectrum2_000814Spectrum3_001398Spectrum4_000781Spectrum5_001348Spectrum_000243TC-168439Tox21_300942UNII-JWE1QQ247NZB002255ZINC00057754ZINC57754
Cross References
Trusted external identifiers retained for this final record.
Cas
487-06-9
Hit
C1248
Herb
HBIN033236HBIN011319HBIN021002HBIN033238
Npass
NPC298796
Tcmid
23420377040333
Tcmsp
MOL004678
Sym Map
SMIT01342SMIT01741SMIT06554
Tcm Id
29665599154001540118419184202028522147221482318923190
Pub Chem
2775
Tcmbank
TCMBANKIN008569TCMBANKIN055446TCMBANKIN057675TCMBANKIN061892
Itcmdb Generated
ITX-INGREDIENT-0333BE9F4B59ITX-INGREDIENT-EC80129A4315ITX-INGREDIENT-451E4319694C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24022
Jx
2.44171
Jy
2.60113
Bic
0.7377
Cic
0.66666
Phi
2.63767
Sic
0.82936
Log D
1.866
Sc 0
15
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
1.866
Chi 0
10.8365
Chi 1
7.24071
Chi 2
6.25616
In Ch I
InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
Mol Wt
206.197
Pmi X
73.4439
Cas Id
487-06-9
Energy
17.91
Sc 3 C
5
Sc 3 P
29
Smiles
O1c(c([H])c(OC([H])([H])[H])c([H])c2OC([H])([H])[H])c2C([H])=C([H])C1=O
Zagreb
76
37 Flag
37
Chi 3 C
0.96221
Chi 3 P
5.2828
Chi V 0
8.44239
Chi V 1
4.4025
Chi V 2
2.99589
C Count
11
Kappa 1
11.4844
Kappa 2
4.88842
Kappa 3
2.39714
Mol Log P
1.8102
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
54.55
Chi 3 Ch
0
Dipole X
-0.25987
Dipole Y
2.04101
Dipole Z
-0.00035
Iac Mean
1.47293
In Ch Ikey
NXJCRELRQHZBQA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.63136.63110334
Suppress
0
Tcm Name
半边莲
Admet Bbb
-0.275
Chi V 3 C
0.30617
Chi V 3 P
2.12987
Es Sum D O
11.034
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
4
Hbd Count
0
Iac Total
36.8234
Jurs Rasa
0.67407
Jurs Rncg
0.27346
Jurs Rncs
6.62194
Jurs Rpcg
0.42228
Jurs Rpcs
3.97767
Jurs Rpsa
0.32592
Jurs Sasa
366.191
Jurs Tasa
246.84
Jurs Tpsa
119.351
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
58.6636
Shadow Xz
31.703
Shadow Yz
21.7712
Shadow Nu
3.36817
Tcm Name2
XIANG YUAN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/半边莲/Structure/5,7-methoxycoumarin.mol2
Reference
5, 6, 660, 661
Chi V 3 Ch
0
Dipole Mag
2.05749
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
0
Es Sum Ss O
15.261
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0423
Kappa 2 Am
3.93982
Kappa 3 Am
1.82591
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.39
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.415
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.024
Es Sum Dss C
-0.391
Es Sum S Ch3
3.098
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
76.2848
Jurs Dpsa 3
44.0161
Jurs Fnsa 1
0.39584
Jurs Fnsa 2
-0.5054
Jurs Fnsa 3
-0.09201
Jurs Fpsa 1
0.60415
Jurs Fpsa 2
0.41555
Jurs Fpsa 3
0.02819
Jurs Pnsa 1
144.953
Jurs Pnsa 2
-185.071
Jurs Pnsa 3
-33.6932
Jurs Ppsa 1
221.238
Jurs Ppsa 3
10.323
Jurs Wnsa 1
53.0806
Jurs Wnsa 2
-67.7715
Jurs Wnsa 3
-12.3381
Jurs Wpsa 1
81.0154
Jurs Wpsa 3
3.78017
Num Pi Bonds
0
Tcm Name En
Lobelia chinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
44.091
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
0
Es Count Ss O
3
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
4
Num H Donors
0
Admet Alog P98
1.867
Admet Ext Ppb
-3.17211
Drug Likeness
0.703
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.31955
Shadow Xyfrac
0.63414
Shadow Xzfrac
0.81417
Shadow Yzfrac
0.79268
Strain Energy
19.52
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
206.058
Molecular Sasa
380.51
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4522
Shadow Ylength
8.07775
Shadow Zlength
3.40011
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=CC(=O)O2)C(=C1)OC
Molecular Savol
337.713
Molecule Weight
206.21
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.56643
Admet Solubility
-2.885
Canonical Smiles
COC1=CC2=C(C=CC(=O)O2)C(=C1)OC
Herb Alias Names
citropten5,7-Dimethoxycoumarin487-06-9Limettin5,7-Dimethoxy-2H-chromen-2-oneCitroptene2H-1-Benzopyran-2-one, 5,7-dimethoxy-5,7-dimethoxychromen-2-oneCitraptene
Minimized Energy
-1.61
Molecular Volume
157.09
Molecular Weight
206.195
Molecule Formula
C11H10O4
Num Macro Chains
0
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.254
Admet Ext Hepatotoxic
-1.39113
Admet Unknown Alog P98
0
Molecular Surface Area
210.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
9.61917
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5765
Admet Ext Ppb Applicability#Mdpvalue
0.966921
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
10.8572
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009665