IngredientID 558

Tracheloside

C21H24O7

Relationship Network

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Herb: 8Ingredient: 1Target: 12Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 558
Core Entity Id: 3813
Source Entity Count: 1
Preferred Name: Tracheloside
Name En
Pubchem Id: 169511
Smiles Canonical: COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC
Molecular Formula: C21H24O7
Molecular Weight: 388.4160
Inchikey: LWYAMIUSVGPFKS-CGLYQLBNSA-N
Inchi: InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1
Isomeric Smiles: COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC
Cas Id: 33464-71-0
Ob Score: 40.1856
Mol Logp: -0.4196
Num H Donors: 2
Num H Acceptors: 12
Num Rotatable Bonds: 10
Drug Likeness: 0.2420
Polar Surface Area: 94.4500
Molecular Volume: 309.7200
Alogp: 2.8790

Names

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

Name

2(3H)-Furanone, 4-((3,4-Dimethoxyphenyl)Methyl)-3-((4-(Beta-D-Glucopyranosyloxy)-3-Methoxyphenyl)Methyl)Dihydro-3-Hydroxy-, (3S-Cis)-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tracheloside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-Trachelogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-Trachelogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-trachelogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(-)-trachelogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2(3H)-Furanone, 4-((3,4-Dimethoxyphenyl)Methyl)-3-((4-(Beta-D-Glucopyranosyloxy)-3-Methoxyphenyl)Methyl)Dihydro-3-Hydroxy-, (3S-Cis)-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2(3h)-furanone,4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-d-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-,(3s-cis)-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2(3h)-furanone,4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-d-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-,(3s-cis)-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trachelogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tracheloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tracheloside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tracheloside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tracheloside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tracheloside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

五爪龙

Role

TCM_name

Source

TCMBank

Preferred

Name

络石藤;日本络石

Role

TCM_name

Source

TCMBank

Preferred

Name

LUO SHI TENG;RI BEN LUO SHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

WU ZHAO LONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cairo Morningglory

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Chinese Star Jasmine;Japanese Star Jasmine*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,4S)-4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-2(3H)-FURANONE

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4S)-4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-2(3H)-FURANONE

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-, (3S,4S)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-, (3S,4S)-

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-, (3S-cis)-

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-, (3S-cis)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3S,4S)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3S,4S)-

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Furanone, dihydro-3-hydroxy-3-vanillyl-4-veratryl-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, dihydro-3-hydroxy-3-vanillyl-4-veratryl-

Role

alias

Source

HERB_v2

Preferred

Name

33464-71-0

Role

alias

Source

HERB_v2

Preferred

Name

33464-71-0

Role

alias

Source

itcmdb_public

Preferred

Name

34209-69-3

Role

alias

Source

HERB_v2

Preferred

Name

34209-69-3

Role

alias

Source

itcmdb_public

Preferred

Name

379VHZ3K1I

Role

alias

Source

HERB_v2

Preferred

Name

379VHZ3K1I

Role

alias

Source

itcmdb_public

Preferred

Name

8'-HYDROXYARCTIGENIN-4'-O-.BETA.-D-GLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

8'-HYDROXYARCTIGENIN-4'-O-.BETA.-D-GLUCOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9647

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9647

Role

alias

Source

HERB_v2

Preferred

Name

CU15UC170Q

Role

alias

Source

HERB_v2

Preferred

Name

CU15UC170Q

Role

alias

Source

itcmdb_public

Preferred

Name

Trachelogenin

Role

alias

Source

itcmdb_public

Preferred

Name

Trachelogenin

Role

alias

Source

HERB_v2

Preferred

Name

Tracheloside

Role

alias

Source

HERB_v2

Preferred

Name

Tracheloside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-379VHZ3K1I

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-379VHZ3K1I

Role

alias

Source

HERB_v2

Preferred

Name

UNII-CU15UC170Q

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-CU15UC170Q

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

2(3H)-Furanone, 4-((3,4-Dimethoxyphenyl)Methyl)-3-((4-(Beta-D-Glucopyranosyloxy)-3-Methoxyphenyl)Methyl)Dihydro-3-Hydroxy-, (3S-Cis)-(-)-Trachelogenin2(3h)-furanone,4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-d-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-,(3s-cis)-Trachelogenin五爪龙络石藤;日本络石LUO SHI TENG;RI BEN LUO SHIWU ZHAO LONGCairo MorninggloryChinese Star Jasmine;Japanese Star Jasmine*(3S,4S)-4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-2(3H)-FURANONE(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-, (3S,4S)-2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3S,4S)-2(3H)-Furanone, dihydro-3-hydroxy-3-vanillyl-4-veratryl-33464-71-034209-69-3379VHZ3K1I8'-HYDROXYARCTIGENIN-4'-O-.BETA.-D-GLUCOSIDECHEBI:9647CU15UC170QUNII-379VHZ3K1IUNII-CU15UC170Q

Cross References

Trusted external identifiers retained for this final record.

Cas

33464-71-0

Herb

HBIN004102HBIN046610HBIN046613

Npass

NPC158908NPC31751

Tcmid

214742147738707

Tcmsp

MOL000533MOL000534

Sym Map

SMIT03107SMIT03108SMIT17965

Tcm Id

1218725024446

Pub Chem

169511452855

Tcmbank

TCMBANKIN051098TCMBANKIN053284TCMBANKIN061510

Etcm Ingredient

(-)-TrachelogeninTracheloside

Itcmdb Generated

ITX-INGREDIENT-7E12B5CEAD2CITX-INGREDIENT-A7BD9E9F5618ITX-INGREDIENT-B011376C0243ITX-INGREDIENT-F45F529DCB24

Attributes

Merged source attributes and domain-specific metadata.

3.7979

1.76739

1.86386

Bic

0.72904

Cic

1.00945

Phi

6.24147

Sic

0.79001

Log D

2.873

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.879

Chi 0

20.3112

Chi 1

13.4056

Chi 2

11.9614

In Ch I

InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1

Mol Wt

388.4160000000001550.5570000000001

Pmi X

314.554

Cas Id

33464-71-0

Energy

70.2

Sc 3 C

Sc 3 P

Smiles

COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c([H])c(C([H])([H])[C@]3(O[H])[C@@]([H])(C([H])([H])c4c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])C([H])([H])OC3=O)c([H])c2OC( [H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@]2([H])C([H])([H])OC(=O)[C@]2(O[H])C([H])([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])c([H])c1[H]

Zagreb

146

Chi 3 C

2.18517

Chi 3 P

10.6456

Chi V 0

16.0984

Chi V 1

8.87315

Chi V 2

6.79607

Kappa 1

22.68

Kappa 2

9.87128

Kappa 3

5.02378

Mol Log P

-0.41960000000000022.1073

Sc 3 Ch

Version

v1,v2

Alog P Mr

101.284

Chi 3 Ch

Dipole X

-7.23841

Dipole Y

0.57798

Dipole Z

-1.70524

Iac Mean

1.43256

In Ch Ikey

LWYAMIUSVGPFKS-CGLYQLBNSA-NYFVZKLQNMNKWSB-BTYIYWSLSA-N

Is Chiral

Ob Score

40.1855577140.1869.3685202539.369

Suppress

Tcm Name

五爪龙络石藤;日本络石

Admet Bbb

-0.762

Chi V 3 C

0.99998

Chi V 3 P

5.09228

Es Sum D O

12.348

Es Sum T N

E Adj Equ

409.272

E Adj Mag

552.659

Hba Count

Hbd Count

Iac Total

74.4936

Jurs Rasa

0.6863

Jurs Rncg

0.14123

Jurs Rncs

2.6633

Jurs Rpcg

0.26801

Jurs Rpcs

1.29465

Jurs Rpsa

0.31369

Jurs Sasa

534.571

Jurs Tasa

366.878

Jurs Tpsa

167.693

Num Atoms

Num Bonds

Num Rings

Shadow Xy

91.2028

Shadow Xz

64.2605

Shadow Yz

42.535

Shadow Nu

1.97282

Tcm Name2

LUO SHI TENG;RI BEN LUO SHIWU ZHAO LONG

V Adj Equ

305.631

V Adj Mag

354.413

Mol2 Path

/TCM_database/2003_3d_all/8477.mol2/TCM_database/2003_3d_all/8478.mol2

Reference

6, 1757, 1758, 1759, 1760, 1761, 1762, 5505658

Chi V 3 Ch

Dipole Mag

7.45897

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

20.91

Es Sum Ss O

20.855

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.6003

Kappa 2 Am

8.48342

Kappa 3 Am

4.17458

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

10.206

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

3.016

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.649

Es Sum S Ch3

4.556

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-57.3152

Jurs Dpsa 3

69.6666

Jurs Fnsa 1

0.5536

Jurs Fnsa 2

-1.48413

Jurs Fnsa 3

-0.10722

Jurs Fpsa 1

0.44639

Jurs Fpsa 2

0.48925

Jurs Fpsa 3

0.0231

Jurs Pnsa 1

295.943

Jurs Pnsa 2

-793.368

Jurs Pnsa 3

-57.3167

Jurs Ppsa 1

238.628

Jurs Ppsa 3

12.35

Jurs Wnsa 1

158.203

Jurs Wnsa 2

-424.111

Jurs Wnsa 3

-30.6398

Jurs Wpsa 1

127.564

Jurs Wpsa 3

6.60193

Num Pi Bonds

Tcm Name En

Cairo MorninggloryChinese Star Jasmine;Japanese Star Jasmine*

Admet Psa 2 D

94.652

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

0.608

Es Sum Ss Nh2

Es Sum Sss Ch

-0.433

Es Sum Sss Nh

Es Sum Ssss C

-1.672

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.879

Admet Ext Ppb

0.068245

Drug Likeness

0.2420.702

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

127

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.75381

Shadow Xyfrac

0.62854

Shadow Xzfrac

0.69243

Shadow Yzfrac

0.5783

Strain Energy

40.88

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

388.152

Molecular Sasa

599.914

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.5309

Shadow Ylength

10.7238

Shadow Zlength

6.85864

Admet Bbb Level

Isomeric Smiles

COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OCCOC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC

Molecular Savol

525.098

Molecule Weight

388.45550.61

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.85341

Admet Solubility

-3.591

Canonical Smiles

COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)OCCOC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC

Herb Alias Names

Tracheloside33464-71-0CU15UC170QUNII-CU15UC170Q(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one8'-HYDROXYARCTIGENIN-4'-O-.BETA.-D-GLUCOSIDE(3S,4S)-4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-2(3H)-FURANONE2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-, (3S,4S)-2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-, (3S-cis)-(3S,4S)-4-((3,4-dimethoxyphenyl)methyl)-3-hydroxy-3-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one

Minimized Energy

29.32

Molecular Weight

388.150550.210

Molecular Volume

309.72

Molecular Weight

388.411550.6 g/mol

Num Macro Chains

Molecular Formula

C21H24O7C27H34O12

Molecular Formula

C21H24O7C27H34O12

Molecular Formula

C21H24O7C27H34O12

Num Rotatable Bonds

107

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

138.616

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.957

Admet Ext Hepatotoxic

-5.27634

Admet Unknown Alog P98

Molecular Surface Area

400.75

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

94.45

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.231

Admet Ext Ppb Applicability#Md

12.3423

Fda Maximum Daily Dose (Fdamdd)

0.0200.494

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.4514

Admet Ext Ppb Applicability#Mdpvalue

0.041173

Molecular Fractional Polar Surface Area

0.235

Admet Ext Hepatotoxic Applicability#Md

10.2283

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.053532

Quantitative Estimate Of Drug Likeness（Qed）

0.2420.702