IngredientID 11260

Tnp00297

C15H24O

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

Herb: 12Ingredient: 1Reference: 2Target: 13Links: 27

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11260
Core Entity Id: 15682
Source Entity Count: 1
Preferred Name: Tnp00297
Name En
Pubchem Id: 10441164
Smiles Canonical: C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C
Molecular Formula: C15H24O
Molecular Weight: 1075.2490
Inchikey: NVEQFIOZRFFVFW-RGCMKSIDSA-N
Inchi: InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1
Isomeric Smiles: C[C@@]12CC[C@@H]3[C@@H](CC3(C)C)C(=C)CC[C@@H]1O2
Cas Id: 1139-30-6
Ob Score: 29.8896
Mol Logp: -1.5050
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.0830
Polar Surface Area: 12.5300
Molecular Volume: 206.8200
Alogp: -1.0000

Names

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

Name

Ardisiacrispin B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tnp00297

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-caryophyllene oxide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ardisiacrispin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ardisiacrispin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ardisiacrispin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Caryophyllene Oxide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Caryophyllene oxide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Caryophyllene oxide-β-

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tnp00297

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tnp00297

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tnp00297

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

ardisiacrispin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ardisiacrispin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

caryophyllene oxide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

花椒;鱼腥草

Role

TCM_name

Source

TCMBank

Preferred

Name

Zanthoxylum bungeanum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pricklyash peel;Houttuynia cordata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-.beta.-Caryophyllene oxide

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-5-Oxatricyclo[8.2.0.0(4,6)]dodecane,4,12,12-trimethyl-9-methylene-, [1R-(1R*,4R*,6R*,10S*)]-

Role

alias

Source

HERB_v2

Preferred

Name

(-)-5-Oxatricyclo[8.2.0.0(4,6)]dodecane,4,12,12-trimethyl-9-methylene-, [1R-(1R*,4R*,6R*,10S*)]-

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Caryophyllene oxide

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Epoxycaryophyllene

Role

alias

Source

HERB_v2

Preferred

Name

(-)Carophyllene oxide

Role

alias

Source

itcmdb_public

Preferred

Name

(-)Carophyllene oxide

Role

alias

Source

HERB_v2

Preferred

Name

.beta.-Caryophyllene epoxide

Role

alias

Source

itcmdb_public

Preferred

Name

.beta.-Caryophyllene epoxide

Role

alias

Source

HERB_v2

Preferred

Name

112766-96-8

Role

alias

Source

itcmdb_public

Preferred

Name

112766-96-8

Role

alias

Source

HERB_v2

Preferred

Name

1139-30-6

Role

alias

Source

HERB_v2

Preferred

Name

1139-30-6

Role

alias

Source

itcmdb_public

Preferred

Name

3 beta -O-(alpha-L-rhamnopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(O-beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)-16 alpha-hydroxy-13 beta,28-epoxyolean-30-al

Role

alias

Source

HERB_v2

Preferred

Name

3 beta -O-(alpha-L-rhamnopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(O-beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)-16 alpha-hydroxy-13 beta,28-epoxyolean-30-al

Role

alias

Source

itcmdb_public

Preferred

Name

4,11,11-Trimethyl-8-methylene-5-oxatricyclo(8.2.0.0(4,6))dodecane, (1R,4R,6R,10S)-

Role

alias

Source

HERB_v2

Preferred

Name

4,11,11-Trimethyl-8-methylene-5-oxatricyclo(8.2.0.0(4,6))dodecane, (1R,4R,6R,10S)-

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760274

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760274

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1513806

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1513806

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL220982

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL220982

Role

alias

Source

HERB_v2

Preferred

Name

CS-0140295

Role

alias

Source

HERB_v2

Preferred

Name

CS-0140295

Role

alias

Source

itcmdb_public

Preferred

Name

Caryophylene oxide

Role

alias

Source

HERB_v2

Preferred

Name

Caryophylene oxide

Role

alias

Source

itcmdb_public

Preferred

Name

Caryophyllene oxide

Role

alias

Source

HERB_v2

Preferred

Name

DA-50679

Role

alias

Source

itcmdb_public

Preferred

Name

DA-50679

Role

alias

Source

HERB_v2

Preferred

Name

Epoxycaryophyllene

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8198

Role

alias

Source

HERB_v2

Preferred

Name

HY-N8198

Role

alias

Source

itcmdb_public

Preferred

Name

MS-31927

Role

alias

Source

itcmdb_public

Preferred

Name

MS-31927

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00017355-01

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00017355-01

Role

alias

Source

HERB_v2

Preferred

Name

NVEQFIOZRFFVFW-SFDCQRBFSA-N

Role

alias

Source

HERB_v2

Preferred

Name

NVEQFIOZRFFVFW-SFDCQRBFSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL21349931

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL21349931

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-S2XU9K448U

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-S2XU9K448U

Role

alias

Source

HERB_v2

Preferred

Name

beta-Caryophyllene oxide

Role

alias

Source

HERB_v2

Preferred

Name

trans-caryophyllene oxide

Role

alias

Source

itcmdb_public

Preferred

Name

trans-caryophyllene oxide

Role

alias

Source

HERB_v2

Preferred

Name

17.温里药(11-13);2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Ardisiacrispin B(-)-caryophyllene oxideCaryophyllene OxideCaryophyllene oxide-β-花椒;鱼腥草Zanthoxylum bungeanumPricklyash peel;Houttuynia cordata(-)-.beta.-Caryophyllene oxide(-)-5-Oxatricyclo[8.2.0.0(4,6)]dodecane,4,12,12-trimethyl-9-methylene-, [1R-(1R*,4R*,6R*,10S*)]-(-)-Epoxycaryophyllene(-)Carophyllene oxide.beta.-Caryophyllene epoxide112766-96-81139-30-63 beta -O-(alpha-L-rhamnopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(O-beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)-16 alpha-hydroxy-13 beta,28-epoxyolean-30-al4,11,11-Trimethyl-8-methylene-5-oxatricyclo(8.2.0.0(4,6))dodecane, (1R,4R,6R,10S)-AKOS040760274CHEMBL1513806CHEMBL220982CS-0140295Caryophylene oxideDA-50679EpoxycaryophylleneHY-N8198MS-31927NCGC00017355-01NVEQFIOZRFFVFW-SFDCQRBFSA-NSCHEMBL21349931UNII-S2XU9K448Ubeta-Caryophyllene oxidetrans-caryophyllene oxide17.温里药(11-13);2.清热药(64-64)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

1139-30-6

Herb

HBIN016636HBIN019825HBIN019826HBIN046502

Npass

NPC13789NPC16157NPC40716NPC7491

Tcmid

1638251652517332443278534360

Tcmsp

MOL000474MOL001193MOL002003MOL004344MOL004657MOL007056MOL008318MOL012255

Sym Map

SMIT00096SMIT02444SMIT02446SMIT02474SMIT02478SMIT02692SMIT03071SMIT04327SMIT08568SMIT09626

Tcm Id

1379058605861

Pub Chem

104411641742210194981660467276401291

Tcmbank

TCMBANKIN029005TCMBANKIN042425TCMBANKIN046288TCMBANKIN053704TCMBANKIN057902

Etcm Ingredient

(-)-Caryophyllene oxide(-)-Caryophylleneoxideardisiacrispin Bcaryophyllene oxide

Itcmdb Generated

ITX-INGREDIENT-0DF6BCB1EF41ITX-INGREDIENT-13A4918F08CEITX-INGREDIENT-80D843169FACITX-INGREDIENT-89346C03A422ITX-INGREDIENT-A02BC839012FITX-INGREDIENT-B7D8E9E7F60CITX-INGREDIENT-DFE6F79D3B35

Attributes

Merged source attributes and domain-specific metadata.

3.20281

1.75448

1.78328

Bic

0.75397

Cic

0.79718

Phi

2.11696

Sic

0.8007

Log D

3.519

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-13.519

Chi 0

11.552

Chi 1

7.42326

Chi 2

8.11143

In Ch I

InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49-,50+,51-,52+,53-/m0/s1

Mol Wt

1075.248999999999220.3559999999999

Pmi X

79.279689.99198.4766

Cas Id

1139-30-6

Energy

115.22164.04184.12

Sc 3 C

Sc 3 P

Smiles

C([H])([H])([H])C1(C([H])([H])[H])[C@]2([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O3)[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H]C1(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O3)[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H]CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O)O)O[C@@]12(C([H])([H])[H])[C@]([H])(O1)C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])C2([H])[H]

Zagreb

37 Flag

Chi 3 C

2.48703

Chi 3 P

6.34428

Chi V 0

10.8829

Chi V 1

6.77814

Chi V 2

7.06044

C Count

1554

Kappa 1

11.1111

Kappa 2

3.26666

Kappa 3

1.76454

Mol Log P

-1.5049999999999833.936400000000003

N Count

O Count

122

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

66.211

Chi 3 Ch

0.20412

Dipole X

2.216242.58412.63468

Dipole Y

0.118890.219870.37459

Dipole Z

0.369170.392640.62228

Iac Mean

1.10586

In Ch Ikey

NVEQFIOZRFFVFW-RGCMKSIDSA-NNVEQFIOZRFFVFW-SFDCQRBFSA-NZDIHSHLFPFGAGP-LLEYBADXSA-N

Is Chiral

Ob Score

29.889592929.8932.6700651132.67006511;35.9368494345.75445.754098215.5658695.5658692515.566

Suppress

Tcm Name

花椒;鱼腥草茵陈荆芥

Admet Bbb

0.792

Chi V 3 C

2.06349

Chi V 3 P

5.35674

Es Sum D O

Es Sum T N

E Adj Equ

223.978

E Adj Mag

354.413

Hba Count

Hbd Count

Iac Total

44.2347

Jurs Rasa

0.915480.934180.93874

Jurs Rncg

0.39469

Jurs Rncs

12.60249.472969.98044

Jurs Rpcg

0.51304

Jurs Rpcs

00.867390.9913

Jurs Rpsa

0.061250.065810.08451

Jurs Sasa

377.795384.194391.845

Jurs Tasa

345.866358.908367.844

Jurs Tpsa

24.000725.286531.9295

Num Atoms

Num Bonds

Num Rings

Shadow Xy

56.545957.308559.1199

Shadow Xz

40.298941.455143.1882

Shadow Yz

33.495933.529234.7447

Shadow Nu

1.587461.739411.75646

Tcm Name2

Artemisia scoparia; Artemisia capillariesZanthoxylum bungeanum

V Adj Equ

149.984

V Adj Mag

186.117

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/荆芥/structure/caryophyllene oxide.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/caryophyllene oxide.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/caryophyllene oxide.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/ardisiacrispin B.mol2

Reference

4394, 5427

Chi V 3 Ch

0.11785

Dipole Mag

2.277792.660632.67283

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

5.863

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.829

Kappa 2 Am

3.12784

Kappa 3 Am

1.67711

Num Hdonors

012

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

4.325

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

1.503

Es Sum S Ch3

7.145

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-346.999-349.778-352.718

Jurs Dpsa 3

27.659528.069828.9904

Jurs Fnsa 1

0.950070.951590.96292

Jurs Fnsa 2

-0.8817-0.88312-0.89363

Jurs Fnsa 3

-0.06725-0.06775-0.0735

Jurs Fpsa 1

0.037070.04840.04992

Jurs Fpsa 2

0.006650.008680.00896

Jurs Fpsa 3

0.003240.004250.00438

Jurs Pnsa 1

363.787365.597372.282

Jurs Pnsa 2

-337.606-339.286-345.49

Jurs Pnsa 3

-26.0261-26.351-27.7661

Jurs Ppsa 1

14.008518.597519.5636

Jurs Ppsa 3

1.224321.633311.71888

Jurs Wnsa 1

137.437140.46145.877

Jurs Wnsa 2

-127.546-130.352-135.378

Jurs Wnsa 3

-10.3255-10.4899-9.9991

Jurs Wpsa 1

5.292357.145067.66591

Jurs Wpsa 3

0.462540.627510.67353

Num Pi Bonds

Tcm Name En

Pricklyash peel;Houttuynia cordataSchizonepeta tenuifoliaVirgate wormwood herb

Level1 Name

1.解表药(28-28)17.温里药(11-13);2.清热药(64-64)4.利水渗湿药(27-27)

Level2 Name

1.发散风寒药(16-16)3.利水退黄药(5-5)

Admet Psa 2 D

8.93

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

6.355

Es Sum Ss Nh2

Es Sum Sss Ch

2.208

Es Sum Sss Nh

Es Sum Ssss C

0.763

Es Sum Ssss N

Nplus O Count

Num H Donors

012

Admet Alog P98

3.519

Admet Ext Ppb

-0.490712

Drug Likeness

0.0830.445

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

122

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.291112.302782.3342

Shadow Xyfrac

0.682330.695610.71845

Shadow Xzfrac

0.662480.690330.74609

Shadow Yzfrac

0.691470.692930.70306

Strain Energy

11.6614.3434.41

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

220.183

Molecular Sasa

397.227

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.12610.64879.39167

Shadow Ylength

7.782278.393248.49328

Shadow Zlength

5.764985.916136.12198

Level1 Name En

dampness-resolving medicinalexterior-releasing medicinalinterior-warming medicinal

Level2 Name En

water-draining and anti-icteric medicinalwind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

C[C@@]12CC[C@@H]3[C@@H](CC3(C)C)C(=C)CC[C@@H]1O2C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O)O)O

Molecular Savol

337.135

Molecule Weight

1075.39220.354|235.38220.39

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

122

Num Repeat Units

Admet Ext Cyp2 D6

-2.21705

Admet Solubility

-4.943

Canonical Smiles

CC1(CC2C1CCC3(C(O3)CCC2=C)C)CCC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O)O)O

Herb Alias Names

112766-96-8CHEMBL2209823 beta -O-(alpha-L-rhamnopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(O-beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)-16 alpha-hydroxy-13 beta,28-epoxyolean-30-alHY-N8198AKOS040760274DA-50679MS-31927CS-0140295

Minimized Energy

100.88149.71152.38

Molecular Weight

1074.560220.180

Molecular Volume

206.82210.25217.11724

Molecular Weight

220.35

Molecule Formula

C15H24O

Num Macro Chains

Molecular Formula

C15H24OC53H86O22

Molecular Formula

C15H24O

Molecular Formula

C15H24OC53H86O22

Num Rotatable Bonds

011

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

96.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

011

Molecular Polar Sasa

22.682

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.932

Admet Ext Hepatotoxic

-3.86286

Admet Unknown Alog P98

Molecular Surface Area

254.52

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

12.53343

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.057

Admet Ext Ppb Applicability#Md

9.62848

Fda Maximum Daily Dose (Fdamdd)

0.4270.8160.8280.841

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.4032

Admet Ext Ppb Applicability#Mdpvalue

0.965946

Molecular Fractional Polar Surface Area

0.049

Admet Ext Hepatotoxic Applicability#Md

11.0292

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000116

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.005645

Quantitative Estimate Of Drug Likeness（Qed）

0.0830.445