Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13381
- Core Entity Id
- 18042
- Source Entity Count
- 1
- Preferred Name
- Methyl caffeate
- Name En
- Pubchem Id
- 689075
- Smiles Canonical
- COC(=O)/C=C/c1ccc(O)c(O)c1
- Molecular Formula
- C10H10O4
- Molecular Weight
- 194.1860
- Inchikey
- OCNYGKNIVPVPPX-HWKANZROSA-N
- Inchi
- InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
- Isomeric Smiles
- COC(=O)/C=C/C1=CC(=C(C=C1)O)O
- Cas Id
- Ob Score
- 30.6839
- Mol Logp
- 1.2840
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4230
- Polar Surface Area
- 66.7600
- Molecular Volume
- 145.7700
- Alogp
- 1.6690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caffeic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caffeic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl Caffeate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl caffeate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl caffeate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl caffeate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
caffeic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天人菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN REN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rosering Gaillardia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-Dihydroxyphenyl)propenoic Acid Methyl Ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)acrylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-methyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-methyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-methyl-3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxycinnamic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxyphenyl)acrylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxyphenyl)prop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3843-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3843-74-1
Role
alias
Source
TCMBank
Preferred
No
Name
3843-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4978AB
Role
alias
Source
TCMBank
Preferred
No
Name
67667-67-8
Role
alias
Source
TCMBank
Preferred
No
Name
67667-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
67667-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
A4212/0179337
Role
alias
Source
TCMBank
Preferred
No
Name
A824271
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LENEX
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5YKG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5YZ9
Role
alias
Source
TCMBank
Preferred
No
Name
ACM3843741
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-085228
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-09841
Role
alias
Source
TCMBank
Preferred
No
Name
AK-88791
Role
alias
Source
TCMBank
Preferred
No
Name
AK131257
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS003263230
Role
alias
Source
TCMBank
Preferred
No
Name
ALBB-024360
Role
alias
Source
TCMBank
Preferred
No
Name
API0016257
Role
alias
Source
TCMBank
Preferred
No
Name
AX8139367
Role
alias
Source
TCMBank
Preferred
No
Name
AX8252180
Role
alias
Source
TCMBank
Preferred
No
Name
BBV-44220535
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50029209
Role
alias
Source
TCMBank
Preferred
No
Name
BG01510487
Role
alias
Source
TCMBank
Preferred
No
Name
BG01510488
Role
alias
Source
TCMBank
Preferred
No
Name
C-1420
Role
alias
Source
TCMBank
Preferred
No
Name
C10477
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6856
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL17001
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic acid methyl
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
FCH5604426
Role
alias
Source
TCMBank
Preferred
No
Name
J-502041
Role
alias
Source
TCMBank
Preferred
No
Name
KB-02534
Role
alias
Source
TCMBank
Preferred
No
Name
KB-255969
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5269580490
Role
alias
Source
TCMBank
Preferred
No
Name
METHYLCAFFEATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLCAFFEATE
Role
alias
Source
TCMBank
Preferred
No
Name
METHYLCAFFEATE
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00210468
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 1-(3'',4''-dihydroxyphenyl)propenate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3,4-dihydroxycinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3,4-dihydroxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3,4-dihydroxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-002-747-457
Role
alias
Source
TCMBank
Preferred
No
Name
N79173B9HF
Role
alias
Source
TCMBank
Preferred
No
Name
OCNYGKNIVPVPPX-HWKANZROSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
R2609
Role
alias
Source
TCMBank
Preferred
No
Name
RL04585
Role
alias
Source
TCMBank
Preferred
No
Name
SBB000325
Role
alias
Source
TCMBank
Preferred
No
Name
SC-88492
Role
alias
Source
TCMBank
Preferred
No
Name
ST094769
Role
alias
Source
TCMBank
Preferred
No
Name
ST24031000
Role
alias
Source
TCMBank
Preferred
No
Name
ST5306988
Role
alias
Source
TCMBank
Preferred
No
Name
STK523948
Role
alias
Source
TCMBank
Preferred
No
Name
TC-133588
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-N79173B9HF
Role
alias
Source
TCMBank
Preferred
No
Name
ZB002356
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00058222
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC58222
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AN022874
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2E)-3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-3-(3,4-dihydroxyphenyl)-2-propenoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Caffeic acid methyl ester天人菊TIAN REN JURosering Gaillardia(E)-3-(3,4-Dihydroxyphenyl)propenoic Acid Methyl Ester(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid methyl ester(E)-3-(3,4-dihydroxyphenyl)acrylic acid methyl ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid methyl ester(E)-methyl 3-(3,4-dihydroxyphenyl)acrylate(E)-methyl-3-(3,4-dihydroxyphenyl)acrylate2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, (2E)-2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, (E)-3,4-dihydroxycinnamic acid methyl ester3-(3,4-dihydroxyphenyl)acrylic acid methyl ester3-(3,4-dihydroxyphenyl)prop-2-enoic acid methyl ester3843-74-14978AB67667-67-8A4212/0179337A824271AC1LENEXAC1Q5YKGAC1Q5YZ9ACM3843741AIDS-085228AJ-09841AK-88791AK131257AKOS003263230ALBB-024360API0016257AX8139367AX8252180BBV-44220535BDBM50029209BG01510487BG01510488C-1420C10477CHEBI:6856CHEMBL17001Caffeic acid methylCaffeic acid, methyl esterFCH5604426J-502041KB-02534KB-255969MCULE-5269580490METHYLCAFFEATEMFCD00210468Methyl 1-(3'',4''-dihydroxyphenyl)propenateMethyl 3,4-dihydroxycinnamateMolPort-002-747-457N79173B9HFOCNYGKNIVPVPPX-HWKANZROSA-NR2609RL04585SBB000325SC-88492ST094769ST24031000ST5306988STK523948TC-133588UNII-N79173B9HFZB002356ZINC00058222ZINC58222ZX-AN022874methyl (2E)-3-(3,4-dihydroxyphenyl)acrylatemethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoatemethyl (E)-3-(3,4-dihydroxyphenyl)-2-propenoatemethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatemethyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoatemethyl 3-(3,4-dihydroxyphenyl)acrylatemethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
3843-74-1
Herb
HBIN019303HBIN035129
Npass
NPC12579NPC226250
Tcmid
141983352133543
Tcmsp
MOL006218
Sym Map
SMIT07872SMIT16551
Tcm Id
168662732
Pub Chem
689075
Tcmbank
TCMBANKIN004191TCMBANKIN006466TCMBANKIN052965TCMBANKIN061394
Itcmdb Generated
ITX-INGREDIENT-184E474E70C1ITX-INGREDIENT-4C8BFE2F6D8AITX-INGREDIENT-6130B7A37DAA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
2.72632
Jy
2.85931
Bic
0.76176
Cic
0.57142
Phi
3.52819
Sic
0.84991
Log D
1.662
Sc 0
14
Sc 1
14
Sc 2
18
Alog P
1.669
Chi 0
10.552
Chi 1
6.63022
Chi 2
5.72441
In Ch I
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
Mol Wt
194.186
Pmi X
29.885330.6087
Energy
14.8615.01
Sc 3 C
4
Sc 3 P
20
Smiles
C(OC([H])([H])[H])(=O)\C([H])=C([H])\c1c([H])c([H])c(O[H])c(O[H])c1[H]COC(=O)C=CC1=CC(=C(C=C1)O)Oc1(O[H])c([H])c(\C([H])=C([H])\C(=O)OC([H])([H])[H])c([H])c([H])c1O[H]c1([H])c(\C([H])=C([H])\C(OC([H])([H])[H])=O)c([H])c([H])c(O[H])c1O[H]
Zagreb
64
37 Flag
37
Chi 3 C
0.9642
Chi 3 P
4.47141
Chi V 0
7.59767
Chi V 1
3.91242
Chi V 2
2.60464
C Count
10
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
3.96
Mol Log P
1.284
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
51.292
Chi 3 Ch
0
Dipole X
-4.984450.879075.86553
Dipole Y
-2.36884-3.89513-6.25641
Dipole Z
-0.000280.000270.00097
Iac Mean
1.48335
In Ch Ikey
OCNYGKNIVPVPPX-HWKANZROSA-N
Is Chiral
0
Ob Score
30.6838605330.68386130.684
Suppress
1
Tcm Name
升麻天人菊臭梧桐
Admet Bbb
-0.712
Chi V 3 C
0.27343
Chi V 3 P
1.61252
Es Sum D O
10.716
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
2
Hbd Count
2
Iac Total
35.6005
Jurs Rasa
0.55450.559860.56131
Jurs Rncg
0.243940.24395
Jurs Rncs
11.553111.605311.7104
Jurs Rpcg
0.52315
Jurs Rpcs
4.422454.67516
Jurs Rpsa
0.438680.440130.44549
Jurs Sasa
366.752369.276373.059
Jurs Tasa
203.365206.746209.403
Jurs Tpsa
162.53163.387163.656
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
57.001757.001857.1357
Shadow Xz
37.170537.171137.1815
Shadow Yz
16.95317.011617.0119
Shadow Nu
3.908753.908833.91007
Tcm Name2
Cimicifuga foetidaTIAN REN JU
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/升麻/Cimicifuga foetida/structure/caffeic acid methyl ester.mol2/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/臭梧桐/structure/methyl caffeate.mol2/TCM_database/2003_3d_all/5527.mol2
Reference
658, 2529, 4502, 472
Chi V 3 Ch
0
Dipole Mag
6.317866.325816.32587
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
18.123
Es Sum Ss O
4.388
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5899
Kappa 2 Am
4.6643
Kappa 3 Am
3.066
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.245
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.183
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.705
Es Sum Dss C
-0.475
Es Sum S Ch3
1.278
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-152.277-154.719-157.216
Jurs Dpsa 3
61.645261.87762.1354
Jurs Fnsa 1
0.707360.70760.71287
Jurs Fnsa 2
-1.03861-1.03896-1.0467
Jurs Fnsa 3
-0.1472-0.14799-0.14943
Jurs Fpsa 1
0.287120.292390.29263
Jurs Fpsa 2
0.156440.159310.15944
Jurs Fpsa 3
0.018950.019290.01936
Jurs Pnsa 1
259.514263.246263.889
Jurs Pnsa 2
-381.038-386.518-387.462
Jurs Pnsa 3
-54.6473-54.8001-54.9117
Jurs Ppsa 1
106.03107.238109.17
Jurs Ppsa 3
6.997897.076927.2237
Jurs Wnsa 1
95.177397.210498.4461
Jurs Wnsa 2
-139.747-142.732-144.546
Jurs Wnsa 3
-20.098-20.1799-20.4853
Jurs Wpsa 1
39.154339.329640.7268
Jurs Wpsa 3
2.584152.595472.69486
Num Pi Bonds
0
Tcm Name En
Clerodendron trichotomumRhizoma CimicifugaeRosering Gaillardia
Level1 Name
1.解表药(28-28)15.祛风湿药(23-26)
Level2 Name
2.发散风热药(12-12)2.祛风湿清热药(5-8)
Admet Psa 2 D
67.861
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
1
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
2
Admet Alog P98
1.669
Admet Ext Ppb
-2.52679
Drug Likeness
0.423
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
2
Es Count Dss C
1
Es Count S Ch3
1
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
6
Organic Count
14
Rad Of Gyration
2.688332.692772.6928
Shadow Xyfrac
0.658070.66169
Shadow Xzfrac
0.82255
Shadow Yzfrac
0.76767
Strain Energy
16.3816.54
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
194.058
Molecular Sasa
371.581
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.290413.290513.2945
Shadow Ylength
6.494996.51739
Shadow Zlength
3.400073.400113.40017
Level1 Name En
exterior-releasing medicinalwind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinalwind-heat dispersing
Admet Bbb Level
3
Isomeric Smiles
COC(=O)/C=C/C1=CC(=C(C=C1)O)O
Molecular Savol
330.208
Molecule Weight
194.2
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.0745
Admet Solubility
-1.565
Canonical Smiles
COC(=O)C=CC1=CC(=C(C=C1)O)O
Herb Alias Names
Methyl caffeate3843-74-167667-67-8methyl 3-(3,4-dihydroxyphenyl)acrylate(E)-methyl 3-(3,4-dihydroxyphenyl)acrylateCaffeic acid, methyl esterMETHYLCAFFEATEmethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoateMethyl 3,4-dihydroxycinnamate
Minimized Energy
-1.52-1.53
Molecular Volume
145.77148.17148.51
Molecular Weight
194.18 g/mol194.184
Num Macro Chains
0
Molecular Formula
C10H10O4
Molecular Formula
C10H10O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7872.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.869
Admet Ext Hepatotoxic
-7.4565
Admet Unknown Alog P98
0
Molecular Surface Area
205.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
11.9771
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4368
Admet Ext Ppb Applicability#Mdpvalue
0.099615
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
10.4119
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001123
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033867