IngredientID 17965

Elemicin

C12H16O3

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: 17965
Core Entity Id: 23143
Source Entity Count: 1
Preferred Name: Elemicin
Name En
Pubchem Id: 10248
Smiles Canonical: C=CCc1cc(OC)c(OC)c(OC)c1
Molecular Formula: C12H16O3
Molecular Weight: 208.2570
Inchikey: BPLQKQKXWHCZSS-UHFFFAOYSA-N
Inchi: InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
Isomeric Smiles: COC1=CC(=CC(=C1OC)OC)CC=C
Cas Id
Ob Score: 21.9407
Mol Logp: 2.4409
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 5
Drug Likeness: 0.6950
Polar Surface Area: 27.6900
Molecular Volume: 181.1000
Alogp: 2.7880

Names

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

Name

Elemicin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Elemicin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Elemicin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

elemicin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

细辛

Role

TCM_name

Source

TCMBank

Preferred

Name

北细辛 Asarum heterotropoides

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wild ginger (xi xin)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,2,3-Trimethoxy-5-(2-propenyl)benzene

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3-Trimethoxy-5-(2-propenyl)benzene

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3-trimethoxy-5-prop-2-enylbenzene

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3-trimethoxy-5-prop-2-enylbenzene

Role

alias

Source

itcmdb_public

Preferred

Name

3,4,5-Trimethoxyallylbenzene

Role

alias

Source

HERB_v2

Preferred

Name

3,4,5-Trimethoxyallylbenzene

Role

alias

Source

itcmdb_public

Preferred

Name

3-(3,4,5-Trimethoxyphenyl)-1-propene

Role

alias

Source

HERB_v2

Preferred

Name

3-(3,4,5-Trimethoxyphenyl)-1-propene

Role

alias

Source

itcmdb_public

Preferred

Name

487-11-6

Role

alias

Source

HERB_v2

Preferred

Name

487-11-6

Role

alias

Source

itcmdb_public

Preferred

Name

5-Allyl-1,2,3-trimethoxybenzene

Role

alias

Source

itcmdb_public

Preferred

Name

5-Allyl-1,2,3-trimethoxybenzene

Role

alias

Source

HERB_v2

Preferred

Name

BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-

Role

alias

Source

HERB_v2

Preferred

Name

BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

Elemicine

Role

alias

Source

itcmdb_public

Preferred

Name

Elemicine

Role

alias

Source

HERB_v2

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

elemicin;2-7 Elemicin(57)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

肉豆蔻;细辛

Role

TCM_name

Source

TCMBank

Preferred

Name

北细辛

Role

TCM_name2

Source

TCMBank

Preferred

Name

Myristica fragrans;Wild ginger (xi xin)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

14.收涩药(17-17);1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal;exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8);1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal;wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

高大胡椒;爪哇橄榄;细辛;杜蘅;山茱萸;斑克胡椒;尖紫苏叶;回回苏叶;回回苏梗;辽细辛;似荆芥巴豆;野香茅;云南樟;尖紫苏;双叶细辛;长香茅;南鹤虱;杜衡;海风藤

Role

TCM_name

Source

TCMBank

Preferred

Name

GAO DA HU JIAO; ZHAO WA GAN LAN; XI XIN; DU HENG; SHAN ZHU YU; BAN KE HU JIAO; JIAN ZI SU YE; HUI HUI SU YE; HUI HUI SU GENG; LIAO XI XIN; SI JING JIE BA DOU; YE XIANG MAO; YUN NAN ZHANG; JIAN ZI SU; SHUANG YE XI XIN; CHANG XIANG MAO; NAN HE SHI; DU HENG; HAI FENG TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pepper-tree; Java Almond Canary-tree ; Siebold Wildginger ; Forbes WiIdginger ; Asiatic CarneIian Cherry; Bank Pepper*; Acute Common Perilla Leaf;Crisped Common PeriIIa Leaf; Crisped Common Perilla Stem; Manchurian Wildginger; Nepeta-like Croton* ; Goering Lemongrass; Nepal Camphortree; Acute Common Perilla; Caulescent Wildginger; Long Lemongrass*; Wild Carrot Fruit ; Forbes Wildginger; Kadsura Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

elemicine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,3-Trimethoxy-5-(2-propenyl)-benzene

Role

alias

Source

TCMBank

Preferred

Name

1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI

Role

alias

Source

TCMBank

Preferred

Name

1,2,3-Trimethoxy-5-allylbenzene

Role

alias

Source

TCMBank

Preferred

Name

1,2,3-Trimethoxy-5-allylbenzene (elemicin)

Role

alias

Source

TCMBank

Preferred

Name

1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene

Role

alias

Source

TCMBank

Preferred

Name

1,2,3-trimethoxy-5-prop-2-enyl-benzene

Role

alias

Source

TCMBank

Preferred

Name

10005-761a

Role

alias

Source

TCMBank

Preferred

Name

3,5-Trimethoxyallylbenzene

Role

alias

Source

TCMBank

Preferred

Name

4-06-00-07478 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

4-allyl-1,2,6-trimethoxybenzene

Role

alias

Source

TCMBank

Preferred

Name

487A116

Role

alias

Source

TCMBank

Preferred

Name

5'-metoxy eugenol

Role

alias

Source

TCMBank

Preferred

Name

5-(Prop-2-en-1-yl)-1,2,3-trimethoxybenzene

Role

alias

Source

TCMBank

Preferred

Name

A827594

Role

alias

Source

TCMBank

Preferred

Name

AC1L1USQ

Role

alias

Source

TCMBank

Preferred

Name

AI3-20815

Role

alias

Source

TCMBank

Preferred

Name

AJ-24292

Role

alias

Source

TCMBank

Preferred

Name

AK116942

Role

alias

Source

TCMBank

Preferred

Name

AKOS015896443

Role

alias

Source

TCMBank

Preferred

Name

AN-843

Role

alias

Source

TCMBank

Preferred

Name

AX8052814

Role

alias

Source

TCMBank

Preferred

Name

BPLQKQKXWHCZSS-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

BRN 1912664

Role

alias

Source

TCMBank

Preferred

Name

Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Benzene, 5-(2-propenyl)-1,2,3-trimethoxy

Role

alias

Source

TCMBank

Preferred

Name

Benzene, 5-allyl-1,2,3-trimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

Benzene,1,2,3-trimethoxy-5-(2-propen-1-yl)-

Role

alias

Source

TCMBank

Preferred

Name

Benzene,2,3-trimethoxy-5-(2-propenyl)-

Role

alias

Source

TCMBank

Preferred

Name

C10451

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 6783

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:4771

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL458690

Role

alias

Source

TCMBank

Preferred

Name

CJ-04512

Role

alias

Source

TCMBank

Preferred

Name

CTK4J0963

Role

alias

Source

TCMBank

Preferred

Name

DB-081347

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60197586

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-649-0

Role

alias

Source

TCMBank

Preferred

Name

FT-0652063

Role

alias

Source

TCMBank

Preferred

Name

HSZ191AKAN

Role

alias

Source

TCMBank

Preferred

Name

I06-1928

Role

alias

Source

TCMBank

Preferred

Name

J-520432

Role

alias

Source

TCMBank

Preferred

Name

K-9190

Role

alias

Source

TCMBank

Preferred

Name

KB-85683

Role

alias

Source

TCMBank

Preferred

Name

KS-00000EX2

Role

alias

Source

TCMBank

Preferred

Name

LS-29056

Role

alias

Source

TCMBank

Preferred

Name

MFCD01656688

Role

alias

Source

TCMBank

Preferred

Name

MolPort-003-824-417

Role

alias

Source

TCMBank

Preferred

Name

NSC16704

Role

alias

Source

TCMBank

Preferred

Name

OR40002

Role

alias

Source

TCMBank

Preferred

Name

PS-4970

Role

alias

Source

TCMBank

Preferred

Name

RP26424

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL68542

Role

alias

Source

TCMBank

Preferred

Name

ST24044297

Role

alias

Source

TCMBank

Preferred

Name

ST51053296

Role

alias

Source

TCMBank

Preferred

Name

SY018605

Role

alias

Source

TCMBank

Preferred

Name

TC-307841

Role

alias

Source

TCMBank

Preferred

Name

TRA0018883

Role

alias

Source

TCMBank

Preferred

Name

UNII-HSZ191AKAN

Role

alias

Source

TCMBank

Preferred

Name

V6154

Role

alias

Source

TCMBank

Preferred

Name

ZB015169

Role

alias

Source

TCMBank

Preferred

Name

ZINC899845

Role

alias

Source

TCMBank

Preferred

Name

ZX-AT003475

Role

alias

Source

TCMBank

Preferred

Name

el-emicine，Elemicine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

细辛北细辛 Asarum heterotropoidesWild ginger (xi xin)1,2,3-Trimethoxy-5-(2-propenyl)benzene1,2,3-trimethoxy-5-prop-2-enylbenzene3,4,5-Trimethoxyallylbenzene3-(3,4,5-Trimethoxyphenyl)-1-propene487-11-65-Allyl-1,2,3-trimethoxybenzeneBENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-Elemicine1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersingelemicin;2-7 Elemicin(57)肉豆蔻;细辛北细辛Myristica fragrans;Wild ginger (xi xin)14.收涩药(17-17);1.解表药(28-28)astringent medicinal;exterior-releasing medicinal2.歛肺涩肠(8-8);1.发散风寒药(16-16)lung-intestine astringent medicinal;wind-cold-dispersing高大胡椒;爪哇橄榄;细辛;杜蘅;山茱萸;斑克胡椒;尖紫苏叶;回回苏叶;回回苏梗;辽细辛;似荆芥巴豆;野香茅;云南樟;尖紫苏;双叶细辛;长香茅;南鹤虱;杜衡;海风藤GAO DA HU JIAO; ZHAO WA GAN LAN; XI XIN; DU HENG; SHAN ZHU YU; BAN KE HU JIAO; JIAN ZI SU YE; HUI HUI SU YE; HUI HUI SU GENG; LIAO XI XIN; SI JING JIE BA DOU; YE XIANG MAO; YUN NAN ZHANG; JIAN ZI SU; SHUANG YE XI XIN; CHANG XIANG MAO; NAN HE SHI; DU HENG; HAI FENG TENGPepper-tree; Java Almond Canary-tree ; Siebold Wildginger ; Forbes WiIdginger ; Asiatic CarneIian Cherry; Bank Pepper*; Acute Common Perilla Leaf;Crisped Common PeriIIa Leaf; Crisped Common Perilla Stem; Manchurian Wildginger; Nepeta-like Croton* ; Goering Lemongrass; Nepal Camphortree; Acute Common Perilla; Caulescent Wildginger; Long Lemongrass*; Wild Carrot Fruit ; Forbes Wildginger; Kadsura Pepper1,2,3-Trimethoxy-5-(2-propenyl)-benzene1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI1,2,3-Trimethoxy-5-allylbenzene1,2,3-Trimethoxy-5-allylbenzene (elemicin)1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene1,2,3-trimethoxy-5-prop-2-enyl-benzene10005-761a3,5-Trimethoxyallylbenzene4-06-00-07478 (Beilstein Handbook Reference)4-allyl-1,2,6-trimethoxybenzene487A1165'-metoxy eugenol5-(Prop-2-en-1-yl)-1,2,3-trimethoxybenzeneA827594AC1L1USQAI3-20815AJ-24292AK116942AKOS015896443AN-843AX8052814BPLQKQKXWHCZSS-UHFFFAOYSA-NBRN 1912664Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI)Benzene, 5-(2-propenyl)-1,2,3-trimethoxyBenzene,1,2,3-trimethoxy-5-(2-propen-1-yl)-Benzene,2,3-trimethoxy-5-(2-propenyl)-C10451CCRIS 6783CHEBI:4771CHEMBL458690CJ-04512CTK4J0963DB-081347DTXSID60197586EINECS 207-649-0FT-0652063HSZ191AKANI06-1928J-520432K-9190KB-85683KS-00000EX2LS-29056MFCD01656688MolPort-003-824-417NSC16704OR40002PS-4970RP26424SCHEMBL68542ST24044297ST51053296SY018605TC-307841TRA0018883UNII-HSZ191AKANV6154ZB015169ZINC899845ZX-AT003475el-emicine，Elemicine

Cross References

Trusted external identifiers retained for this final record.

Cas

487-11-6

Herb

HBIN024976HBIN024977

Npass

NPC204120

Tcmid

23777425476744

Tcmsp

MOL000269

Sym Map

SMIT01394SMIT01888SMIT02908

Tcm Id

4658465910543105441054510546156891997919980199811998222490

Pub Chem

10248

Tcmbank

TCMBANKIN029995TCMBANKIN052922TCMBANKIN053478TCMBANKIN061786

Itcmdb Generated

ITX-INGREDIENT-063D225945E5ITX-INGREDIENT-F5B22A84AABAITX-INGREDIENT-A8A938C003C2

Attributes

Merged source attributes and domain-specific metadata.

3.00623

3.07523

3.26265

Bic

0.70769

Cic

0.90065

Phi

4.49139

Sic

0.76947

Log D

2.788

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.788

Chi 0

11.2591

Chi 1

7.26108

Chi 2

5.53486

In Ch I

InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

Mol Wt

208.2569999999999

Pmi X

92.039

Energy

Sc 3 C

Sc 3 P

Smiles

c1([H])c(C([H])([H])C([H])=C([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1OC([H])([H])[H]

Zagreb

37 Flag

Chi 3 C

0.67354

Chi 3 P

4.70024

Chi V 0

9.371

Chi V 1

4.66186

Chi V 2

3.02638

C Count

Kappa 1

13.0667

Kappa 2

6.55401

Kappa 3

3.2256

Mol Log P

2.4409

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

59.734

Chi 3 Ch

Dipole X

0.22651

Dipole Y

2.41039

Dipole Z

-0.00018

Iac Mean

1.34856

In Ch Ikey

BPLQKQKXWHCZSS-UHFFFAOYSA-N

Is Chiral

Ob Score

21.94067579

Suppress

Tcm Name

细辛

Admet Bbb

0.284

Chi V 3 C

0.28673

Chi V 3 P

2.10455

Es Sum D O

Es Sum T N

E Adj Equ

147.41

E Adj Mag

199.421

Hba Count

Hbd Count

Iac Total

41.8056

Jurs Rasa

0.90606

Jurs Rncg

0.26119

Jurs Rncs

2.4628

Jurs Rpcg

0.28281

Jurs Rpcs

1.98092

Jurs Rpsa

0.09393

Jurs Sasa

392.385

Jurs Tasa

355.527

Jurs Tpsa

36.8583

Num Atoms

Num Bonds

Num Rings

Shadow Xy

65.0389

Shadow Xz

34.4378

Shadow Yz

27.733

Shadow Nu

3.61287

Tcm Name2

北细辛 Asarum heterotropoides

V Adj Equ

127.465

V Adj Mag

147.207

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/北细辛 Asarum heterotropoides/structure/elemicin.mol2

Reference

2, 658, 660, 2537, 5501

Chi V 3 Ch

Dipole Mag

2.42101

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

15.668

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.9123

Kappa 2 Am

5.6556

Kappa 3 Am

2.65467

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

3.839

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

3.05

Es Sum Aas N

Es Sum D Ch2

3.696

Es Sum Dds N

Es Sum Ds Ch

1.834

Es Sum Dss C

Es Sum S Ch3

4.803

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

12.8961

Jurs Dpsa 3

32.7403

Jurs Fnsa 1

0.48356

Jurs Fnsa 2

-0.6414

Jurs Fnsa 3

-0.05767

Jurs Fpsa 1

0.51643

Jurs Fpsa 2

0.24682

Jurs Fpsa 3

0.02577

Jurs Pnsa 1

189.744

Jurs Pnsa 2

-251.674

Jurs Pnsa 3

-22.6285

Jurs Ppsa 1

202.64

Jurs Ppsa 3

10.1118

Jurs Wnsa 1

74.4528

Jurs Wnsa 2

-98.7531

Jurs Wnsa 3

-8.87908

Jurs Wpsa 1

79.5131

Jurs Wpsa 3

3.9677

Num Pi Bonds

Tcm Name En

Wild ginger (xi xin)

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

26.79

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

0.774

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.788

Admet Ext Ppb

-1.39753

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

Num Ring Bonds

Organic Count

Rad Of Gyration

2.01684

Shadow Xyfrac

0.52466

Shadow Xzfrac

0.82437

Shadow Yzfrac

0.80827

Strain Energy

22.12

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

208.11

Molecular Sasa

417.835

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.2852

Shadow Ylength

10.0903

Shadow Zlength

3.40039

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

COC1=CC(=CC(=C1OC)OC)CC=C

Molecular Savol

364.486

Molecule Weight

208.28

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.867237

Admet Solubility

-3.216

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)CC=C

Herb Alias Names

487-11-65-Allyl-1,2,3-trimethoxybenzeneElemicine3,4,5-Trimethoxyallylbenzene1,2,3-trimethoxy-5-prop-2-enylbenzeneBenzene, 1,2,3-trimethoxy-5-(2-propenyl)-1,2,3-Trimethoxy-5-(2-propenyl)benzeneBENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-3-(3,4,5-Trimethoxyphenyl)-1-propene

Minimized Energy

8.88

Molecular Volume

181.1

Molecular Weight

208.254

Molecule Formula

C12H16O3

Num Macro Chains

Molecular Formula

C12H16O3

Molecular Formula

C12H16O3

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1394.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

34.7435

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.037

Admet Ext Hepatotoxic

-2.9841

Admet Unknown Alog P98

Molecular Surface Area

248

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

27.69

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.083

Admet Ext Ppb Applicability#Md

8.71506

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.2604

Admet Ext Ppb Applicability#Mdpvalue

0.999148

Molecular Fractional Polar Surface Area

0.111

Admet Ext Hepatotoxic Applicability#Md

9.43948

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.001667

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.254899