IngredientID 3241

Anagyrine

C15H20N2O

Relationship Network

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Herb: 10Ingredient: 1Target: 6Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3241
Core Entity Id: 6789
Source Entity Count: 1
Preferred Name: Anagyrine
Name En
Pubchem Id: 10246
Smiles Canonical: C=C1C=CC=C2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3
Molecular Formula: C15H20N2O
Molecular Weight: 244.3380
Inchikey: FQEQMASDZFXSJI-JHJVBQTASA-N
Inchi: InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1
Isomeric Smiles: C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O
Cas Id: 486-89-5
Ob Score: 20.8238
Mol Logp: 1.8199
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6950
Polar Surface Area: 23.5500
Molecular Volume: 206.1400
Alogp: 1.1440

Names

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

Name

3,4,5,6-Tetradehydrospartein-2-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-anagyrine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,4,5,6-Tetradehydrospartein-2-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3,4,5,6-tetradehydrospartein-2-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,4,5,6-tetradehydrospartein-2-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,4,5,6-tetradehydrospartein-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3,4,5,6-tetradehydrospartein-2-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Anagyrine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Anagyrine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Anagyrine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Thermopsine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Thermopsine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

anagyrine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

thermopsine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

苦参; 臭味红豆; 牧马豆; 毒豆; 山豆根

Role

TCM_name

Source

TCMBank

Preferred

Name

苦蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

KU SHEN; CHOU WEI HONG DOU; MU MA DOU; DU DOU; SHAN DOU GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lightyellow Sophora ; Bean Trefoil; Lanceleaf Thermopsis ; GoIdenchain Laburnum ; Tonkin Sophora Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sophora flavescens

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Anagyrine

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Thermopsine

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Thermopsine

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,9R,10R)-7,15-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)?,(1)?]HEPTADECA-2,4-DIEN-6-ONE

Role

alias

Source

TCMBank

Preferred

Name

(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.0?,?.0??,??]heptadeca-2,4-dien-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.0?,?.0??,??]heptadeca-2,4-dien-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(7alpha)-11,12,13,14-tetradehydrospartein-15-one

Role

alias

Source

TCMBank

Preferred

Name

3,4,5,6-Tetradehydrospartein-2-one

Role

alias

Source

TCMBank

Preferred

Name

486-89-5

Role

alias

Source

TCMBank

Preferred

Name

486-89-5

Role

alias

Source

itcmdb_public

Preferred

Name

486-89-5

Role

alias

Source

HERB_v2

Preferred

Name

486-90-8

Role

alias

Source

HERB_v2

Preferred

Name

486-90-8

Role

alias

Source

itcmdb_public

Preferred

Name

5-24-03-00410 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

7,14-methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one, 1,3,4,6,7,13,14,14a-octahydro-

Role

alias

Source

TCMBank

Preferred

Name

7,7a,8,9,10,11,13,14-Octahydro-7,14-memethano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one

Role

alias

Source

TCMBank

Preferred

Name

AC1LE9O5

Role

alias

Source

TCMBank

Preferred

Name

ANAGYRINE

Role

alias

Source

TCMBank

Preferred

Name

ANAGYRINE

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0086776

Role

alias

Source

TCMBank

Preferred

Name

BRN 0086776

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0086776

Role

alias

Source

itcmdb_public

Preferred

Name

C10750

Role

alias

Source

HERB_v2

Preferred

Name

C10750

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2699

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:2699

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2373362

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2373362

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL509692

Role

alias

Source

TCMBank

Preferred

Name

Camoensidine

Role

alias

Source

HERB_v2

Preferred

Name

Camoensidine

Role

alias

Source

itcmdb_public

Preferred

Name

DA-49491

Role

alias

Source

HERB_v2

Preferred

Name

DA-49491

Role

alias

Source

itcmdb_public

Preferred

Name

FQEQMASDZFXSJI-WXRRBKDZSA-N

Role

alias

Source

HERB_v2

Preferred

Name

FQEQMASDZFXSJI-WXRRBKDZSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

FYU1U980Q9

Role

alias

Source

itcmdb_public

Preferred

Name

FYU1U980Q9

Role

alias

Source

HERB_v2

Preferred

Name

FYU1U980Q9

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H

Role

alias

Source

TCMBank

Preferred

Name

MLS000737996

Role

alias

Source

HERB_v2

Preferred

Name

MLS000737996

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000737996

Role

alias

Source

TCMBank

Preferred

Name

Monolupin

Role

alias

Source

HERB_v2

Preferred

Name

Monolupin

Role

alias

Source

itcmdb_public

Preferred

Name

Monolupine

Role

alias

Source

itcmdb_public

Preferred

Name

Monolupine

Role

alias

Source

TCMBank

Preferred

Name

Monolupine

Role

alias

Source

HERB_v2

Preferred

Name

NSC 21725

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 21725

Role

alias

Source

HERB_v2

Preferred

Name

NSC76019

Role

alias

Source

TCMBank

Preferred

Name

Rhombinin

Role

alias

Source

itcmdb_public

Preferred

Name

Rhombinin

Role

alias

Source

HERB_v2

Preferred

Name

Rhombinine

Role

alias

Source

HERB_v2

Preferred

Name

Rhombinine

Role

alias

Source

TCMBank

Preferred

Name

Rhombinine

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000393674

Role

alias

Source

TCMBank

Preferred

Name

SMR000393674

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000393674

Role

alias

Source

HERB_v2

Preferred

Name

THERMOPSINE,1-

Role

alias

Source

itcmdb_public

Preferred

Name

THERMOPSINE,1-

Role

alias

Source

HERB_v2

Preferred

Name

Thermospine

Role

alias

Source

HERB_v2

Preferred

Name

Thermospine

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-FYU1U980Q9

Role

alias

Source

TCMBank

Preferred

Name

UNII-FYU1U980Q9

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-FYU1U980Q9

Role

alias

Source

HERB_v2

Preferred

Name

ZINC900282

Role

alias

Source

TCMBank

Preferred

Name

l-Thermopsine

Role

alias

Source

HERB_v2

Preferred

Name

l-Thermopsine

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3,4,5,6-Tetradehydrospartein-2-One(-)-anagyrineThermopsine苦参; 臭味红豆; 牧马豆; 毒豆; 山豆根苦蔘KU SHEN; CHOU WEI HONG DOU; MU MA DOU; DU DOU; SHAN DOU GENLightyellow Sophora ; Bean Trefoil; Lanceleaf Thermopsis ; GoIdenchain Laburnum ; Tonkin Sophora RootSophora flavescens(-)-Thermopsine(1R,9R,10R)-7,15-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)?,(1)?]HEPTADECA-2,4-DIEN-6-ONE(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.0?,?.0??,??]heptadeca-2,4-dien-6-one(7alpha)-11,12,13,14-tetradehydrospartein-15-one486-89-5486-90-85-24-03-00410 (Beilstein Handbook Reference)7,14-methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one, 1,3,4,6,7,13,14,14a-octahydro-7,7a,8,9,10,11,13,14-Octahydro-7,14-memethano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-oneAC1LE9O5BRN 0086776C10750CHEBI:2699CHEMBL2373362CHEMBL509692CamoensidineDA-49491FQEQMASDZFXSJI-WXRRBKDZSA-NFYU1U980Q9InChI=1/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10HMLS000737996MonolupinMonolupineNSC 21725NSC76019RhombininRhombinineSMR000393674THERMOPSINE,1-ThermospineUNII-FYU1U980Q9ZINC900282l-Thermopsine2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

486-89-5

Herb

HBIN007242HBIN015975HBIN046284

Npass

NPC1615NPC78058

Tcmid

113421302

Tcmsp

MOL003675MOL003687MOL006571

Sym Map

SMIT01268SMIT05711SMIT05719

Tcm Id

17611240374996815

Pub Chem

10246180751944293853515896382346920824710569549174659592768

Tcmbank

TCMBANKIN001348TCMBANKIN006546TCMBANKIN007954TCMBANKIN022328TCMBANKIN055078

Etcm Ingredient

(-)-anagyrine3,4,5,6-tetradehydrospartein-2-oneAnagyrine

Itcmdb Generated

ITX-INGREDIENT-6632F4D8AB6EITX-INGREDIENT-C44D79CC938CITX-INGREDIENT-DF53933DBBBEITX-INGREDIENT-E9B95233EF65ITX-INGREDIENT-EFFC40775875

Attributes

Merged source attributes and domain-specific metadata.

3.57243

1.618581.62693

1.670151.67288

Bic

0.77916

Cic

0.59749

Phi

2.37172.40749

Sic

0.85671

Log D

-0.4161.921

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.1442.053

Chi 0

12.1125

Chi 1

8.8265

Chi 2

8.17155

In Ch I

InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1

Mol Wt

244.338

Pmi X

63.676893.1625

Cas Id

486-89-5

Energy

10.0834.75

Sc 3 C

Sc 3 P

Smiles

C1([H])=C([H])C(=C([H])[H])N2C([C@@]3([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C4([H])[H])N4C3([H])[H])C2([H])[H])=C1[H]C1([H])=C([H])C(=O)N2C([C@]3([H])C([H])([H])[C@@]([H])([C@]4([H])N(C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C3([H])[H])C2([H])[H])=C1[H]C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O

Zagreb

104

37 Flag

Chi 3 C

1.14395

Chi 3 P

7.44254

Chi V 0

10.716511.0154

Chi V 1

7.265487.41491

Chi V 2

6.150266.30336

C Count

Kappa 1

11.7959

Kappa 2

4.52861

Kappa 3

1.89629

Mol Log P

1.8199

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

74.10979.04

Chi 3 Ch

Dipole X

-1.696430.09775

Dipole Y

-0.05373-4.17736

Dipole Z

-0.501580.35019

Iac Mean

1.219241.3784

In Ch Ikey

FQEQMASDZFXSJI-JHJVBQTASA-NFQEQMASDZFXSJI-UPJWGTAASA-NFQEQMASDZFXSJI-YNEHKIRRSA-N

Is Chiral

Ob Score

20.8238007771.25971.25904571.25904537

Suppress

Tcm Name

苦参; 臭味红豆; 牧马豆; 毒豆; 山豆根苦蔘

Admet Bbb

-0.180.374

Chi V 3 C

0.751810.79039

Chi V 3 P

5.169395.29987

Es Sum D O

012.004

Es Sum T N

E Adj Equ

258.329

E Adj Mag

369.16

Hba Count

Hbd Count

Iac Total

48.769652.3793

Jurs Rasa

0.864790.99449

Jurs Rncg

0.267630.31222

Jurs Rncs

0.468280.61461

Jurs Rpcg

0.248390.76845

Jurs Rpcs

1.619816.49604

Jurs Rpsa

0.00550.1352

Jurs Sasa

395.751397.083

Jurs Tasa

342.243394.895

Jurs Tpsa

2.1871853.5079

Num Atoms

Num Bonds

Num Rings

Shadow Xy

55.603360.6195

Shadow Xz

45.839647.3266

Shadow Yz

29.343538.1615

Shadow Nu

1.450891.89762

Tcm Name2

KU SHEN; CHOU WEI HONG DOU; MU MA DOU; DU DOU; SHAN DOU GEN

V Adj Equ

180.281

V Adj Mag

226.477

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/(-)-anagyrine.mol2/TCM_database/2003_3d_all/420.mol2

Reference

6, 658

Chi V 3 Ch

Dipole Mag

0.367534.53648

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.79810.8618

Kappa 2 Am

3.953593.98967

Kappa 3 Am

1.603811.62188

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

04.214

Es Sum Dds N

Es Sum Ds Ch

5.7986.652

Es Sum Dss C

1.482.73

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

4.7445.27

Jurs Dpsa 1

-172.58-251.684

Jurs Dpsa 3

16.234624.2911

Jurs Fnsa 1

0.718040.81691

Jurs Fnsa 2

-0.78313-0.80323

Jurs Fnsa 3

-0.03917-0.05351

Jurs Fpsa 1

0.183080.28195

Jurs Fpsa 2

0.010470.08889

Jurs Fpsa 3

0.001710.00787

Jurs Pnsa 1

284.165324.383

Jurs Pnsa 2

-310.964-317.875

Jurs Pnsa 3

-15.5522-21.1744

Jurs Ppsa 1

111.58572.6994

Jurs Ppsa 3

0.68243.11677

Jurs Wnsa 1

112.459128.807

Jurs Wnsa 2

-123.479-125.799

Jurs Wnsa 3

-6.1755-8.37978

Jurs Wpsa 1

28.867744.1599

Jurs Wpsa 3

0.270971.23346

Num Pi Bonds

Tcm Name En

Lightyellow Sophora ; Bean Trefoil; Lanceleaf Thermopsis ; GoIdenchain Laburnum ; Tonkin Sophora RootSophora flavescens

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Admet Psa 2 D

24.0056.704

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

8.7659.493

Es Sum Ss Nh2

Es Sum Sss Ch

2.042.471

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.1442.053

Admet Ext Ppb

-4.10631-5.22699

Drug Likeness

0.695

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

Num Fragments

Num Hydrogens

2022

Num Ring Bonds

Organic Count

Rad Of Gyration

2.543492.69701

Shadow Xyfrac

0.673110.75245

Shadow Xzfrac

0.600710.63645

Shadow Yzfrac

0.670270.69117

Strain Energy

19.833.8

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

242.178244.158

Molecular Sasa

428.414437.635

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.522211.8788

Shadow Ylength

6.782047.85068

Shadow Zlength

6.259827.25217

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Admet Bbb Level

Isomeric Smiles

C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=OC1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=OC1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O

Molecular Savol

371.45377.702

Molecule Weight

242.4|244.336244.37

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.6720582.17921

Admet Solubility

-2.981-3.774

Canonical Smiles

C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O

Herb Alias Names

ANAGYRINE(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.0?,?.0??,??]heptadeca-2,4-dien-6-one(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-oneCamoensidineC10750CHEBI:2699CHEMBL2373362FQEQMASDZFXSJI-WXRRBKDZSA-NDA-49491

Minimized Energy

14.926.28

Molecular Weight

242.180244.160

Molecular Volume

206.14208.88

Molecular Weight

242.359244.33244.33 g/mol244.332

Molecule Formula

C15H20N2O

Num Macro Chains

Molecular Formula

C15H20N2OC16H22N2

Molecular Formula

C15H20N2OC16H22N2

Molecular Formula

C15H20N2O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1268.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

33.74086.90159

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.311-1.608

Admet Ext Hepatotoxic

-6.40614-7.7346

Admet Unknown Alog P98

Molecular Surface Area

238.46244.1

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

23.556.48

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.0150.078

Admet Ext Ppb Applicability#Md

11.140212.4872

Fda Maximum Daily Dose (Fdamdd)

0.4250.9030.915

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.492912.7992

Admet Ext Ppb Applicability#Mdpvalue

0.0277420.414463

Molecular Fractional Polar Surface Area

0.0260.098

Admet Ext Hepatotoxic Applicability#Md

8.846799.15045

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0004880.000989

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.3826930.534986

Quantitative Estimate Of Drug Likeness（Qed）

0.6440.695