IngredientID 30656

Procyanidin

C30H26O12

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30656
Core Entity Id: 37255
Source Entity Count: 1
Preferred Name: Procyanidin
Name En
Pubchem Id: 107876
Smiles Canonical: C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Molecular Formula: C30H26O12
Molecular Weight: 578.5260
Inchikey: GMISZFQPFDAPGI-CVJZBMGUSA-N
Inchi: InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1
Isomeric Smiles: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O
Cas Id
Ob Score: 23.3303
Mol Logp: 2.7327
Num H Donors: 10
Num H Acceptors: 12
Num Rotatable Bonds: 3
Drug Likeness: 0.1530
Polar Surface Area: 220.7500
Molecular Volume: 427.0300
Alogp: 3.5650

Names

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

Name

Procyanidin B-5

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Procyanidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Procyanidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Procyanidin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Procyanidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Procyanidin B-5

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Procyanidin b-5

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Procyanidin b5

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

procyanidin B5

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

procyanidin b5

Role

preferred

Source

TCMBank

Preferred

Yes

Name

藤黄

Role

TCM_name

Source

TCMBank

Preferred

Name

TENG HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Gamboge Tree Resin

Role

TCM_name_en

Source

TCMBank

Preferred

Name

12798-57-1

Role

alias

Source

itcmdb_public

Preferred

Name

12798-57-1

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl)oxy)chroman-3,4,5,7-tetraol

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl)oxy)chroman-3,4,5,7-tetraol

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol

Role

alias

Source

HERB_v2

Preferred

Name

20347-71-1

Role

alias

Source

HERB_v2

Preferred

Name

20347-71-1

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-

Role

alias

Source

HERB_v2

Preferred

Name

4852-22-6

Role

alias

Source

itcmdb_public

Preferred

Name

4852-22-6

Role

alias

Source

HERB_v2

Preferred

Name

BRN 1675863

Role

alias

Source

HERB_v2

Preferred

Name

BRN 1675863

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 3586526

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 3586526

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75621

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:75621

Role

alias

Source

HERB_v2

Preferred

Name

PROCYANIDINB5

Role

alias

Source

HERB_v2

Preferred

Name

PROCYANIDINB5

Role

alias

Source

itcmdb_public

Preferred

Name

Proanthocyanidin B5

Role

alias

Source

HERB_v2

Preferred

Name

Proanthocyanidin B5

Role

alias

Source

itcmdb_public

Preferred

Name

Proanthocyanidins

Role

alias

Source

HERB_v2

Preferred

Name

Proanthocyanidins

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin dimer B5

Role

alias

Source

HERB_v2

Preferred

Name

Procyanidin dimer B5

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidins

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidins

Role

alias

Source

HERB_v2

Preferred

Name

Procyanidol B5

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidol B5

Role

alias

Source

HERB_v2

Preferred

Name

UNII-W51N19H6K6

Role

alias

Source

HERB_v2

Preferred

Name

UNII-W51N19H6K6

Role

alias

Source

itcmdb_public

Preferred

Name

W51N19H6K6

Role

alias

Source

itcmdb_public

Preferred

Name

W51N19H6K6

Role

alias

Source

HERB_v2

Preferred

Name

Procyanidin B7

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Procyanidin b7

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

台大松

Role

TCM_name

Source

TCMBank

Preferred

Name

TAI DA SONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Loblolly Pine, Old Field Pine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-6-yl]chromane-3,5,7-triol

Role

alias

Source

TCMBank

Preferred

Name

(2r,2'r,3s,3'r,4r)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2h,2'h-4,6'-bichromene-3,3',5,5',7,7'-hexol

Role

alias

Source

TCMBank

Preferred

Name

12798-59-3

Role

alias

Source

HERB_v2

Preferred

Name

12798-60-6

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Role

alias

Source

itcmdb_public

Preferred

Name

AC1LAT6C

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:173295

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75618

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL451115

Role

alias

Source

TCMBank

Preferred

Name

CTK7J8577

Role

alias

Source

TCMBank

Preferred

Name

Catechin-(4.alpha.-->6)epicatechin

Role

alias

Source

TCMBank

Preferred

Name

Ent-Epicatechin(4a->6)-ent-epicatechin

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin B-7

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin B8

Role

alias

Source

TCMBank

Preferred

Name

catechin-(4alpha->6)-epicatechin

Role

alias

Source

itcmdb_public

Preferred

Name

ent-Epicatechin-(4alpha->6)-ent-epicatechin

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Procyanidin B-5Procyanidin b5藤黄TENG HUANGGamboge Tree Resin12798-57-12-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl)oxy)chroman-3,4,5,7-tetraol2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol20347-71-12H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-4852-22-6BRN 1675863BRN 3586526CHEBI:75621PROCYANIDINB5Proanthocyanidin B5ProanthocyanidinsProcyanidin dimer B5ProcyanidinsProcyanidol B5UNII-W51N19H6K6W51N19H6K6Procyanidin B7台大松TAI DA SONGLoblolly Pine, Old Field Pine(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-6-yl]chromane-3,5,7-triol(2r,2'r,3s,3'r,4r)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2h,2'h-4,6'-bichromene-3,3',5,5',7,7'-hexol12798-59-312798-60-62-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triolAC1LAT6CCHEBI:173295CHEBI:75618CHEMBL451115CTK7J8577Catechin-(4.alpha.-->6)epicatechinEnt-Epicatechin(4a->6)-ent-epicatechinProcyanidin B-7Procyanidin B8catechin-(4alpha->6)-epicatechinent-Epicatechin-(4alpha->6)-ent-epicatechin

Cross References

Trusted external identifiers retained for this final record.

Cas

4852-22-6

Herb

HBIN040755HBIN040776HBIN040777HBIN040780

Npass

NPC154656NPC75353NPC18185

Tcmid

1787424845305773852317876

Tcmsp

MOL003352MOL005930MOL009089

Sym Map

SMIT02315SMIT05435SMIT10270SMIT17312SMIT17313

Tcm Id

1642

Pub Chem

107876124017972984051399089213990893474541

Tcmbank

TCMBANKIN038284TCMBANKIN058501TCMBANKIN038411

Etcm Ingredient

Procyanidinprocyanidin B-5procyanidin B5Procyanidin B7

Itcmdb Generated

ITX-INGREDIENT-063FB00A28E4ITX-INGREDIENT-1EC74C32ACCFITX-INGREDIENT-88E855633187ITX-INGREDIENT-F7970EF1E558ITX-INGREDIENT-02362705E7FE

Attributes

Merged source attributes and domain-specific metadata.

3.6334

1.42205

1.48913

Bic

0.61764

Cic

1.75891

Phi

7.1913

Sic

0.67381

Log D

3.11

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.565

Chi 0

30.0323

Chi 1

19.9385

Chi 2

19.4686

In Ch I

InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2/t25-,27-,28+,29-,30-/m1/s1

Mol Wt

578.5260000000005594.5250000000003

Pmi X

640.672

Energy

128.38

Sc 3 C

Sc 3 P

102

Smiles

C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O

Zagreb

238

37 Flag

Chi 3 C

3.73173

Chi 3 P

17.0847

Chi V 0

21.5786

Chi V 1

12.8095

Chi V 2

10.3243

C Count

Kappa 1

31.9611

Kappa 2

12.6543

Kappa 3

5.99769

Mol Log P

2.7327000000000042.995000000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

144.213

Chi 3 Ch

Dipole X

1.31211

Dipole Y

-1.25415

Dipole Z

-1.37772

Iac Mean

1.49279

In Ch Ikey

GMISZFQPFDAPGI-CVJZBMGUSA-NHGVVOUNEGQIPMS-LXRLAABLSA-NHGVVOUNEGQIPMS-UHFFFAOYSA-N

Is Chiral

Ob Score

23.330282633.0136998743.01373.014

Suppress

Tcm Name

藤黄

Chi V 3 C

1.47165

Chi V 3 P

7.68748

Es Sum D O

Es Sum T N

E Adj Equ

768.077

E Adj Mag

1032.47

Hba Count

Hbd Count

Iac Total

101.51

Jurs Rasa

0.47387

Jurs Rncg

0.08535

Jurs Rncs

3.14612

Jurs Rpcg

0.08121

Jurs Rpcs

0.41192

Jurs Rpsa

0.52612

Jurs Sasa

756.366

Jurs Tasa

358.425

Jurs Tpsa

397.941

Num Atoms

Num Bonds

Num Rings

Shadow Xy

144.981

Shadow Xz

77.2305

Shadow Yz

49.6833

Shadow Nu

3.70495

Tcm Name2

TENG HUANG

V Adj Equ

529.558

V Adj Mag

616.131

Mol2 Path

/TCM_database/2007_3d_all/17888.mol2

Reference

1521, 2604, 2871, 2908, 2963, 2977, 3066

Chi V 3 Ch

Dipole Mag

2.27873

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

105.435

Es Sum Ss O

11.795

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

28.5164

Kappa 2 Am

10.5916

Kappa 3 Am

4.84413

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

10.98

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-3.376

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-496.484

Jurs Dpsa 3

158.756

Jurs Fnsa 1

0.8282

Jurs Fnsa 2

-3.78048

Jurs Fnsa 3

-0.1974

Jurs Fpsa 1

0.17179

Jurs Fpsa 2

0.24556

Jurs Fpsa 3

0.01249

Jurs Pnsa 1

626.425

Jurs Pnsa 2

-2859.42

Jurs Pnsa 3

-149.306

Jurs Ppsa 1

129.941

Jurs Ppsa 3

9.44983

Jurs Wnsa 1

473.806

Jurs Wnsa 2

-2162.77

Jurs Wnsa 3

-112.93

Jurs Wpsa 1

98.283

Jurs Wpsa 3

7.14753

Num Pi Bonds

Tcm Name En

Gamboge Tree Resin

Admet Psa 2 D

226.015

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.177

Es Sum Ss Nh2

Es Sum Sss Ch

-6.494

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.565

Admet Ext Ppb

-8.56328

Drug Likeness

0.1530.159

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

1213

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

5.04388

Shadow Xyfrac

0.51722

Shadow Xzfrac

0.65812

Shadow Yzfrac

0.65669

Strain Energy

106.27

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

578.142

Molecular Sasa

750.526

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.8512

Shadow Ylength

13.4431

Shadow Zlength

5.62791

Admet Bbb Level

Isomeric Smiles

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)OC1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@@]4([C@@H]([C@@H](C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)OC1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O

Molecular Savol

667.87

Molecule Weight

594.56

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

2.72431

Admet Solubility

-7.402

Canonical Smiles

C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O

Herb Alias Names

Proanthocyanidins20347-71-14852-22-62-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl)oxy)chroman-3,4,5,7-tetraol2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-Procyanidins2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-BRN 1675863

Minimized Energy

22.11

Molecular Weight

578.140594.140

Molecular Volume

427.03

Molecular Weight

578.5 g/mol578.52

Num Macro Chains

Molecular Formula

C30H26O12C30H26O13

Molecular Formula

C30H26O12

Molecular Formula

C30H26O12C30H26O13

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2315.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

383.728

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.546

Admet Ext Hepatotoxic

0.137746

Admet Unknown Alog P98

Molecular Surface Area

510.83

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

220.75

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.511

Admet Ext Ppb Applicability#Md

15.5021

Fda Maximum Daily Dose (Fdamdd)

0.0740.1490.181

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

17.5304

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.432

Admet Ext Hepatotoxic Applicability#Md

11.1949

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.003273

Quantitative Estimate Of Drug Likeness（Qed）

0.1530.159