ITCMDBv1
IngredientID 30636

Procyanidin a2

C30H24O12

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 11Ingredient: 1Target: 4Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30636
Core Entity Id
37234
Source Entity Count
1
Preferred Name
Procyanidin a2
Name En
Pubchem Id
124025
Smiles Canonical
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Molecular Formula
C30H24O12
Molecular Weight
576.5100
Inchikey
NSEWTSAADLNHNH-LSBOWGMISA-N
Inchi
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Cas Id
41743-41-3
Ob Score
12.2467
Mol Logp
2.7935
Num H Donors
9
Num H Acceptors
12
Num Rotatable Bonds
2
Drug Likeness
0.1580
Polar Surface Area
209.7500
Molecular Volume
416.0500
Alogp
3.7580

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Procyanidin A1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Procyanidin A2
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Proanthocyanidin A1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Proanthocyanidin A2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Proanthocyanidin a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proanthocyanidin a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Proanthocyanidin a2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proanthocyanidin a2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Procyanidin A1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Procyanidin A2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Procyanidin a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procyanidin a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Procyanidin a2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procyanidin a2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
proanthocyanidin a2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
procyanidin A1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
procyanidin A1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
procyanidin A2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
藤黄;落花生;倒捻子;苏丹可乐果;越橘叶;欧洲七叶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TENG HUANG;LUO HUA SHENG;DAO NIAN ZI;SU DAN KE LE GUO;YUE JU YE;OU ZHOU QI YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gamboge Tree Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Gamboge Tree Resin;Peanut;Mangosteen;Acuminate CoIanut;Cowberry Leaf;Horsechestnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Proanthocyanidin A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.0^(2,11).0^(3,8).0^(15,20))henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol
Role
alias
Source
HERB_v2
Preferred
No
Name
103883-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
103883-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
41743-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
41743-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C30H24O12
Role
alias
Source
HERB_v2
Preferred
No
Name
C30H24O12
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28472
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28472
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL286933
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL286933
Role
alias
Source
HERB_v2
Preferred
No
Name
Epicatechin-(2beta->7,4beta->8)-epicatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
Epicatechin-(2beta->7,4beta->8)-epicatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin A-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin A-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Proanthocyanidin A1
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin A1
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin A1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin A2
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin dimer A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin dimer A2
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidol A2
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidol A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UQN6668Q4R
Role
alias
Source
HERB_v2
Preferred
No
Name
UQN6668Q4R
Role
alias
Source
itcmdb_public
Preferred
No
Name
dimeric procyanidin
Role
alias
Source
TCMBank
Preferred
No
Name
epicatechin-(4β-8,2-O-7)-catechin
Role
alias
Source
TCMBank
Preferred
No
Name
epicatechin-(4β-8,2-O-7)-epicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
procyanidin a1
Role
alias
Source
TCMBank
Preferred
No
Name
Pavetannin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pavetannin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epicatechin-(2-beta->O->7,4-beta->6)-ent-catechin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epicatechin-(2beta→o→7,4beta→6)-ent-catechin
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Procyanidin A1Proanthocyanidin A1Proanthocyanidin A2藤黄藤黄;落花生;倒捻子;苏丹可乐果;越橘叶;欧洲七叶树TENG HUANGTENG HUANG;LUO HUA SHENG;DAO NIAN ZI;SU DAN KE LE GUO;YUE JU YE;OU ZHOU QI YE SHUGamboge Tree ResinGamboge Tree Resin;Peanut;Mangosteen;Acuminate CoIanut;Cowberry Leaf;Horsechestnut(+)-Proanthocyanidin A2(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.0^(2,11).0^(3,8).0^(15,20))henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol(2R,3S,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol103883-03-041743-41-3C30H24O12CHEBI:28472CHEMBL286933Epicatechin-(2beta->7,4beta->8)-epicatechinProanthocyanidin A-1Proanthocyanidin A-2Procyanidin dimer A2Procyanidol A2UQN6668Q4Rdimeric procyanidinepicatechin-(4β-8,2-O-7)-catechinepicatechin-(4β-8,2-O-7)-epicatechinPavetannin aEpicatechin-(2-beta->O->7,4-beta->6)-ent-catechinEpicatechin-(2beta→o→7,4beta→6)-ent-catechin

Cross References

Trusted external identifiers retained for this final record.

Cas
41743-41-3
Herb
HBIN040743HBIN040744HBIN040756HBIN040757HBIN038973HBIN025292
Npass
NPC226108NPC272552NPC243712NPC283309
Tcmid
1785217853323366855
Tcmsp
MOL005839MOL007294MOL010491
Sym Map
SMIT07539SMIT08760
Tcm Id
1641
Pub Chem
1240251347151081377060601388578021457092874446046850898895281710632583989909462987297610116539344566944
Tcmbank
TCMBANKIN001350TCMBANKIN028253TCMBANKIN035482TCMBANKIN037617TCMBANKIN050842TCMBANKIN032318
Etcm Ingredient
Proanthocyanidin A2procyanidin A1Epicatechin-(2-beta->O->7,4-beta->6)-ent-catechin
Itcmdb Generated
ITX-INGREDIENT-9DBE477EE4BEITX-INGREDIENT-AC1B858B136EITX-INGREDIENT-E341C0B3C5EBITX-INGREDIENT-70E321110C07

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.80253
Jx
1.41887
Jy
1.49053
Bic
0.64374
Cic
1.58978
Phi
6.13276
Sic
0.70517
Log D
3.75
Sc 0
42
Sc 1
48
Sc 2
76
Type
Other ingredients
Alog P
3.758
Chi 0
29.6621
Chi 1
19.9789
Chi 2
19.8816
In Ch I
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1
Mol Wt
576.5100000000004
Pmi X
577.198
Energy
98.77
Sc 3 C
23
Sc 3 P
112
Smiles
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)Oc1([H])c(O[H])c([H])c(O[C@@](Oc2c3c4c(C([H])([H])[C@@](O[H])([H])[C@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])O4)c(O[H])c2[H])(c6c([H])c([H])c(O[H])c(O[H])c6[H])[C@@](O[H])([H])[C@]37[H])c7c1O[H]
Zagreb
248
Chi 3 C
4.01555
Chi 3 P
17.9069
Chi V 0
21.4623
Chi V 1
12.8793
Chi V 2
10.5476
Kappa 1
30.6432
Kappa 2
11.3573
Kappa 3
4.97448
Mol Log P
2.793500000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
142.188
Chi 3 Ch
0
Dipole X
-3.80222
Dipole Y
-1.24578
Dipole Z
2.28669
Iac Mean
1.49491
In Ch Ikey
NSEWTSAADLNHNH-LSBOWGMISA-NNSEWTSAADLNHNH-TXZJYACMSA-N
Is Chiral
0
Ob Score
12.2467259612.24672612.2477.5236745317.5236757.524
Suppress
0
Tcm Name
藤黄藤黄;落花生;倒捻子;苏丹可乐果;越橘叶;欧洲七叶树
Chi V 3 C
1.58195
Chi V 3 P
8.02978
Es Sum D O
0
Es Sum T N
0
E Adj Equ
808.035
E Adj Mag
1101.68
Hba Count
3
Hbd Count
9
Iac Total
98.6646
Jurs Rasa
0.46589
Jurs Rncg
0.08739
Jurs Rncs
2.62193
Jurs Rpcg
0.14469
Jurs Rpcs
0
Jurs Rpsa
0.5341
Jurs Sasa
720.59
Jurs Tasa
335.721
Jurs Tpsa
384.869
Num Atoms
42
Num Bonds
48
Num Rings
7
Shadow Xy
135.945
Shadow Xz
81.379
Shadow Yz
55.4488
Shadow Nu
2.83356
Tcm Name2
TENG HUANGTENG HUANG;LUO HUA SHENG;DAO NIAN ZI;SU DAN KE LE GUO;YUE JU YE;OU ZHOU QI YE SHU
V Adj Equ
537.828
V Adj Mag
632.156
Mol2 Path
/TCM_database/2003_3d_all/7027.mol2/TCM_database/2007_3d_all/17866.mol2
Reference
22843066658, 2284, 3066
Chi V 3 Ch
0
Dipole Mag
4.60844
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
95.086
Es Sum Ss O
18.642
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.2464
Kappa 2 Am
9.4536
Kappa 3 Am
3.9916
Num Hdonors
9
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
7
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.132
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.022
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
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-454.912
Jurs Dpsa 3
152.677
Jurs Fnsa 1
0.81565
Jurs Fnsa 2
-3.63637
Jurs Fnsa 3
-0.19832
Jurs Fpsa 1
0.18434
Jurs Fpsa 2
0.29616
Jurs Fpsa 3
0.01356
Jurs Pnsa 1
587.751
Jurs Pnsa 2
-2620.33
Jurs Pnsa 3
-142.9
Jurs Ppsa 1
132.839
Jurs Ppsa 3
9.77624
Jurs Wnsa 1
423.528
Jurs Wnsa 2
-1888.19
Jurs Wnsa 3
-102.973
Jurs Wpsa 1
95.7228
Jurs Wpsa 3
7.04466
Num Pi Bonds
0
Tcm Name En
Gamboge Tree ResinGamboge Tree Resin;Peanut;Mangosteen;Acuminate CoIanut;Cowberry Leaf;Horsechestnut
Admet Psa 2 D
214.129
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
9
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.106
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.06
Es Sum Sss Nh
0
Es Sum Ssss C
-2.091
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
9
Admet Alog P98
3.758
Admet Ext Ppb
-8.46235
Drug Likeness
0.158
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
15
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
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
12
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
37
Organic Count
42
Rad Of Gyration
4.30514
Shadow Xyfrac
0.52726
Shadow Xzfrac
0.60612
Shadow Yzfrac
0.60938
Strain Energy
86.59
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
576.127
Molecular Sasa
726.251
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5049
Shadow Ylength
13.2188
Shadow Zlength
6.88349
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Molecular Savol
647.729
Molecule Weight
576.54
Num Atom Classes
42
Num Bridge Bonds
10
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
2.15782
Admet Solubility
-7.916
Canonical Smiles
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Herb Alias Names
Procyanidin A1103883-03-0(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentolC30H24O12(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol(2R,3S,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaolProanthocyanidin A-1(+)-Proanthocyanidin A2(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.0^(2,11).0^(3,8).0^(15,20))henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
Minimized Energy
12.18
Molecular Weight
576.130
Molecular Volume
416.05
Molecular Weight
576.5576.5 g/mol576.504
Num Macro Chains
0
Molecular Formula
C30H24O12
Molecular Formula
C30H24O12
Molecular Formula
C30H24O12
Num Rotatable Bonds
2
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
42
Num Explicit Bonds
48
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
2
Molecular Polar Sasa
354.257
Num Bridge Head Atoms
2
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-2.353
Admet Ext Hepatotoxic
0.245988
Admet Unknown Alog P98
0
Molecular Surface Area
491.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
9
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
209.75
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.487
Admet Ext Ppb Applicability#Md
14.9574
Fda Maximum Daily Dose (Fdamdd)
0.8550.856
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.1465
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.426
Admet Ext Hepatotoxic Applicability#Md
10.8955
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008595
Quantitative Estimate Of Drug Likeness（Qed）
0.158