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
Experiment: 12Herb: 11Ingredient: 1Target: 13Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23634
- Core Entity Id
- 29456
- Source Entity Count
- 1
- Preferred Name
- Kainic acid
- Name En
- Pubchem Id
- 10255
- Smiles Canonical
- CC(=C)C1CNC(C1CC(=O)O)C(=O)O
- Molecular Formula
- C10H15NO4
- Molecular Weight
- 213.2330
- Inchikey
- VLSMHEGGTFMBBZ-OOZYFLPDSA-N
- Inchi
- InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
- Isomeric Smiles
- CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
- Cas Id
- 487-79-6
- Ob Score
- 63.3899
- Mol Logp
- 0.3260
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5860
- Polar Surface Area
- 86.6300
- Molecular Volume
- 178.3500
- Alogp
- -2.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kainic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kainic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kainic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kainic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kainic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3S,4R)-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S)-3-(carboxymethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylic acid hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-2-pyrrolidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-proline
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-pyrrolidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1810AH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Carboxy-3-carboxymethyl-4-isopropenylpyrrolidine
Role
alias
Source
TCMBank
Preferred
No
Name
2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Carboxy-4-isopropenyl-3-pyrrolidineacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2-alpha,3-beta,4-beta))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2alpha,3beta,4beta))-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, hydrate (1:1), (2S,3S,4S)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, monohydrate, (2S-(2alpha,3beta,4beta))-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyrrolidineacetic acid, 2-carboxy-4-isopropenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4-22-00-01523 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
487-79-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-79-6
Role
alias
Source
TCMBank
Preferred
No
Name
487-79-6
Role
alias
Source
HERB_v2
Preferred
No
Name
58002-62-3
Role
alias
Source
TCMBank
Preferred
No
Name
Acide kainique [INN-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido kainico [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum kainicum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001306
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0086660
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000217
Role
alias
Source
TCMBank
Preferred
No
Name
C10H15NO4.H2O
Role
alias
Source
TCMBank
Preferred
No
Name
C12819
Role
alias
Source
TCMBank
Preferred
No
Name
D02546
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50206732
Role
alias
Source
TCMBank
Preferred
No
Name
Digenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Digenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Digenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Digenin
Role
alias
Source
TCMBank
Preferred
No
Name
Digenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digenin (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Digensaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digensaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
EU-0100656
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3649I10
Role
alias
Source
TCMBank
Preferred
No
Name
Helminal
Role
alias
Source
TCMBank
Preferred
No
Name
Helminal
Role
alias
Source
HERB_v2
Preferred
No
Name
Helminal
Role
alias
Source
itcmdb_public
Preferred
No
Name
I519JC63XY
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
K0250_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
KAINIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
KAINIC ACID 2-CARBOXY-3-CARBOXYMETHYL-4-ISOPROPENYLPYRROLIDINE
Role
alias
Source
TCMBank
Preferred
No
Name
Kainate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kainate
Role
alias
Source
HERB_v2
Preferred
No
Name
Kainate
Role
alias
Source
TCMBank
Preferred
No
Name
Kainic Acid, Natural
Role
alias
Source
TCMBank
Preferred
No
Name
Kainic acid [INN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Kainic acid hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Kainic acid hydrate (JP17)
Role
alias
Source
TCMBank
Preferred
No
Name
Kainic acid hydrate [JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Kainic acid monohydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Kainic acid monohydrate, >=98% (HPLC), from Digenea simplex
Role
alias
Source
TCMBank
Preferred
No
Name
Kainic acid monohydrate, >=99% (TLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Kainsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kainsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alpha-Kainic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alpha-Kainic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alpha-Kainic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-proline, 3-(carboxymethyl)-4-(1-methylethenyl)-, (3S,4S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000656
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001074661
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-009-018-775
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024504-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024504-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024504-06
Role
alias
Source
TCMBank
Preferred
No
Name
NSC136038
Role
alias
Source
TCMBank
Preferred
No
Name
SC-66129
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6081964
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000471885
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000075454-9
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-I519JC63XY
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP146:001
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP146:002
Role
alias
Source
TCMBank
Preferred
No
Name
alpha- Kainic acid
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Kainic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Kainic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
nchembio881-comp3
Role
alias
Source
TCMBank
Preferred
No
Name
rel-(3R,4R)-3-(carboxymethyl)-4-isopropenyl-D-proline
Role
alias
Source
TCMBank
Preferred
No
Name
海人草;鹧鸪菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI REN CAO;ZHE GU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpha-allokainic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Allokainic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-allokainic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Allokainic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-allo-Kainic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-alpha-Allokainic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R)-2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4071-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81374
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alpha-allo-Kainic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Allokainsaure
Role
alias
Source
HERB_v2
Preferred
No
Name
α-allokainicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4R)-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid(2S,3S,4S)-3-(carboxymethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylic acid hydrate(2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-2-pyrrolidinecarboxylic acid(2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-proline(2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-pyrrolidine-2-carboxylic acid(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid1810AH2-Carboxy-3-carboxymethyl-4-isopropenylpyrrolidine2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid2-Carboxy-4-isopropenyl-3-pyrrolidineacetic acid3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2-alpha,3-beta,4-beta))- (9CI)3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2alpha,3beta,4beta))-3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, hydrate (1:1), (2S,3S,4S)-3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, monohydrate, (2S-(2alpha,3beta,4beta))-3-Pyrrolidineacetic acid, 2-carboxy-4-isopropenyl-4-22-00-01523 (Beilstein Handbook Reference)487-79-658002-62-3Acide kainique [INN-French]Acido kainico [INN-Spanish]Acidum kainicum [INN-Latin]BPBio1_001306BRN 0086660Biomol-NT_000217C10H15NO4.H2OC12819D02546DTXSID50206732Digenic acidDigeninDigenin (TN)DigensaeureEU-0100656HMS3649I10HelminalI519JC63XYInChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/sK0250_SIGMAKAINIC ACID 2-CARBOXY-3-CARBOXYMETHYL-4-ISOPROPENYLPYRROLIDINEKainateKainic Acid, NaturalKainic acid [INN:JAN]Kainic acid hydrateKainic acid hydrate (JP17)Kainic acid hydrate [JAN]Kainic acid monohydrateKainic acid monohydrate, >=98% (HPLC), from Digenea simplexKainic acid monohydrate, >=99% (TLC)KainsaeureL-alpha-Kainic acidL-proline, 3-(carboxymethyl)-4-(1-methylethenyl)-, (3S,4S)-Lopac0_000656MLS001074661MolPort-009-018-775NCGC00024504-03NCGC00024504-05NCGC00024504-06NSC136038SC-66129SCHEMBL6081964SMR000471885SR-01000075454-9UNII-I519JC63XYUPCMLD-DP146:001UPCMLD-DP146:002alpha- Kainic acidalpha-Kainic acidnchembio881-comp3rel-(3R,4R)-3-(carboxymethyl)-4-isopropenyl-D-proline海人草;鹧鸪菜HAI REN CAO;ZHE GU CAIAlpha-allokainic acid(+)-Allokainic acid(+)-allo-Kainic acid(+)-alpha-Allokainic acid(2S,3S,4R)-2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid(2S,3S,4R)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid4071-39-0CHEBI:81374L-alpha-allo-Kainic acidalpha-Allokainsaureα-allokainicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
487-79-6
Hit
C1027
Herb
HBIN031993HBIN015337
Npass
NPC90476
Tcmid
2308230575936
Tcmsp
MOL013326
Sym Map
SMIT00857
Tcm Id
23068230693230213906974
Pub Chem
102556603893
Tcmbank
TCMBANKIN031306TCMBANKIN056295TCMBANKIN040798
Etcm Ingredient
kainic acidalpha-Allokainic acid
Itcmdb Generated
ITX-INGREDIENT-82E0D477BB2AITX-INGREDIENT-1F98AA87A33EITX-INGREDIENT-853D2A22A569
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.8729
Jx
2.71533
Jy
2.84891
Bic
0.68895
Cic
1.03398
Phi
3.73232
Sic
0.73534
Log D
-3.975
Sc 0
15
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
-2.514
Chi 0
11.5854
Chi 1
6.93042
Chi 2
6.68649
In Ch I
InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
Mol Wt
213.233
Pmi X
96.0044
Cas Id
487-79-6
Energy
27.55
Sc 3 C
6
Sc 3 P
25
Smiles
CC(=C)C1CNC(C1CC(=O)O)C(=O)O
Zagreb
72
Chi 3 C
1.48316
Chi 3 P
4.38939
Chi V 0
8.56429
Chi V 1
4.76531
Chi V 2
3.93872
Kappa 1
13.0667
Kappa 2
5.36507
Kappa 3
3.2256
Mol Log P
0.326
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
46.779
Chi 3 Ch
0
Dipole X
-0.03413
Dipole Y
1.55979
Dipole Z
-0.33105
Iac Mean
1.57946
In Ch Ikey
VLSMHEGGTFMBBZ-OOZYFLPDSA-N
Is Chiral
0
Ob Score
63.3898963.3898902763.39
Suppress
0
Tcm Name
海人草;鹧鸪菜
Admet Bbb
-1.504
Chi V 3 C
0.65864
Chi V 3 P
2.812
Es Sum D O
21.517
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
2
Hbd Count
1
Iac Total
47.3841
Jurs Rasa
0.48776
Jurs Rncg
0.19278
Jurs Rncs
10.1626
Jurs Rpcg
0.40879
Jurs Rpcs
1.77723
Jurs Rpsa
0.51223
Jurs Sasa
370.39
Jurs Tasa
180.662
Jurs Tpsa
189.728
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
53.8347
Shadow Xz
40.3081
Shadow Yz
33.2745
Shadow Nu
1.72747
Tcm Name2
HAI REN CAO;ZHE GU CAI
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/4671.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.5949
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
17.633
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0316
Kappa 2 Am
4.65314
Kappa 3 Am
2.71176
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.762
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.136
Es Sum S Ch3
1.797
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.819
Es Sum Sss N
0
Jurs Dpsa 1
-228.373
Jurs Dpsa 3
66.4184
Jurs Fnsa 1
0.80828
Jurs Fnsa 2
-1.39095
Jurs Fnsa 3
-0.16965
Jurs Fpsa 1
0.19171
Jurs Fpsa 2
0.12932
Jurs Fpsa 3
0.00967
Jurs Pnsa 1
299.381
Jurs Pnsa 2
-515.193
Jurs Pnsa 3
-62.8366
Jurs Ppsa 1
71.0087
Jurs Ppsa 3
3.58177
Jurs Wnsa 1
110.888
Jurs Wnsa 2
-190.822
Jurs Wnsa 3
-23.274
Jurs Wpsa 1
26.3009
Jurs Wpsa 3
1.32665
Num Pi Bonds
0
Admet Psa 2 D
89.042
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
0.352
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.248
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
0.191
Admet Ext Ppb
-4.63795
Drug Likeness
0.586
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
5
Organic Count
15
Rad Of Gyration
1.96477
Shadow Xyfrac
0.63018
Shadow Xzfrac
0.68758
Shadow Yzfrac
0.67286
Strain Energy
5.69
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
213.1
Molecular Sasa
381.327
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0633
Shadow Ylength
8.48893
Shadow Zlength
5.82543
Admet Bbb Level
3
Isomeric Smiles
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
Molecular Savol
332.618
Molecule Weight
213.26
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.57434
Admet Solubility
-0.744
Canonical Smiles
CC(=C)C1CNC(C1CC(=O)O)C(=O)O
Herb Alias Names
487-79-6DigeninDigenic acidHelminalKainateL-alpha-Kainic acidalpha-Kainic acidDigensaeureKainsaeure
Minimized Energy
21.86
Molecular Weight
213.100
Molecular Volume
178.35
Molecular Weight
213.23
Molecule Formula
C10H15NO4
Num Macro Chains
0
Molecular Formula
C10H15NO4
Molecular Formula
C10H15NO4
Molecular Formula
C10H15NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
156.42
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.467
Admet Ext Hepatotoxic
-9.20546
Admet Unknown Alog P98
0
Molecular Surface Area
223.76
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
5
Molecular Polar Surface Area
86.63
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.41
Admet Ext Ppb Applicability#Md
12.883
Fda Maximum Daily Dose (Fdamdd)
0.076
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9897
Admet Ext Ppb Applicability#Mdpvalue
0.008301
Molecular Fractional Polar Surface Area
0.387
Admet Ext Hepatotoxic Applicability#Md
10.5853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000312
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02129
Quantitative Estimate Of Drug Likeness（Qed）
0.593