IngredientID 22606

Isoferulic acid

C10H10O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22606
Core Entity Id: 28312
Source Entity Count: 1
Preferred Name: Isoferulic acid
Name En
Pubchem Id: 736186
Smiles Canonical: COc1ccc(/C=C/C(=O)O)cc1O
Molecular Formula: C10H10O4
Molecular Weight: 194.1860
Inchikey: QURCVMIEKCOAJU-HWKANZROSA-N
Inchi: InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Isomeric Smiles: COC1=C(C=C(C=C1)/C=C/C(=O)O)O
Cas Id: 25522-33-2
Ob Score: 50.8260
Mol Logp: 1.4986
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.7150
Polar Surface Area: 66.7600
Molecular Volume: 150.5700
Alogp: 1.6690

Names

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

Name

Isoferulic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoferulic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoferulic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isoferulic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

威灵仙

Role

TCM_name

Source

TCMBank

Preferred

Name

Clematis chinensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Clematis Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-3-(3-hydroxy-4-methoxyphenyl)acrylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-3-(3-hydroxy-4-methoxyphenyl)acrylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

25522-33-2

Role

alias

Source

itcmdb_public

Preferred

Name

25522-33-2

Role

alias

Source

HERB_v2

Preferred

Name

3-(3-Hydroxy-4-methoxyphenyl)acrylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-(3-Hydroxy-4-methoxyphenyl)acrylic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-Hydroxy-4-methoxycinnamic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-Hydroxy-4-methoxycinnamic acid

Role

alias

Source

HERB_v2

Preferred

Name

537-73-5

Role

alias

Source

HERB_v2

Preferred

Name

537-73-5

Role

alias

Source

itcmdb_public

Preferred

Name

Hesperetic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Hesperetic acid

Role

alias

Source

HERB_v2

Preferred

Name

trans-Isoferulic acid

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Isoferulic acid

Role

alias

Source

HERB_v2

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

兴安升麻; 缬草; 丹参; 梓白皮; 毛莲蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

XING AN SHENG MA; XIE CAO; DAN SHEN; ZI BAI PI; MAO LIAN HAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dahurian Bugbane; Common VaIeriana; Danshen; Ovate Catalpa Bast; Hairy Wormwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2E)-3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid #

Role

alias

Source

TCMBank

Preferred

Name

(E)-3'-Hydroxy-4'-methoxycinnamic acid

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

103012_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

2-Hydoxy-4-methoxy-5-sulfobenzophenone

Role

alias

Source

TCMBank

Preferred

Name

2-Propenoic acid,3-(3-hydroxy-4-methoxyphenyl)-, (2E)-

Role

alias

Source

TCMBank

Preferred

Name

3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid

Role

alias

Source

TCMBank

Preferred

Name

3-(3-hydroxy-4-methoxyphenyl)-2-Propenoate

Role

alias

Source

TCMBank

Preferred

Name

3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxy-4-methoxycinnamate

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxy-4-methoxycinnamic acid, predominantly trans

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxy-4-methoxycinnamic acid, predominantly trans, 97%

Role

alias

Source

TCMBank

Preferred

Name

4-10-00-01777 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

4CH-004345

Role

alias

Source

TCMBank

Preferred

Name

4FE

Role

alias

Source

TCMBank

Preferred

Name

537H735

Role

alias

Source

TCMBank

Preferred

Name

AB0019799

Role

alias

Source

TCMBank

Preferred

Name

AC1LEHK0

Role

alias

Source

TCMBank

Preferred

Name

AC1Q4690

Role

alias

Source

TCMBank

Preferred

Name

AC1Q4691

Role

alias

Source

TCMBank

Preferred

Name

AC1Q5RAQ

Role

alias

Source

TCMBank

Preferred

Name

AC1Q5T96

Role

alias

Source

TCMBank

Preferred

Name

AJ-13677

Role

alias

Source

TCMBank

Preferred

Name

AK-88788

Role

alias

Source

TCMBank

Preferred

Name

AK676011

Role

alias

Source

TCMBank

Preferred

Name

AKOS000141174

Role

alias

Source

TCMBank

Preferred

Name

AM20040660

Role

alias

Source

TCMBank

Preferred

Name

AX8011852

Role

alias

Source

TCMBank

Preferred

Name

AX8329161

Role

alias

Source

TCMBank

Preferred

Name

BBV-025077

Role

alias

Source

TCMBank

Preferred

Name

BDBM50241245

Role

alias

Source

TCMBank

Preferred

Name

BG01510484

Role

alias

Source

TCMBank

Preferred

Name

BRN 2212760

Role

alias

Source

TCMBank

Preferred

Name

Bio-0194

Role

alias

Source

TCMBank

Preferred

Name

C10470

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:27794

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL233295

Role

alias

Source

TCMBank

Preferred

Name

CI-177

Role

alias

Source

TCMBank

Preferred

Name

CS-W020120

Role

alias

Source

TCMBank

Preferred

Name

Cinnamic acid, 3-hydroxy-4-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

Cinnamic acid, 3-hydroxy-4-methoxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

D04EWW

Role

alias

Source

TCMBank

Preferred

Name

DB07109

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006329

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-676-0

Role

alias

Source

TCMBank

Preferred

Name

EINECS 247-071-6

Role

alias

Source

TCMBank

Preferred

Name

EN300-50983

Role

alias

Source

TCMBank

Preferred

Name

FCH089654

Role

alias

Source

TCMBank

Preferred

Name

FCH3451845

Role

alias

Source

TCMBank

Preferred

Name

GTPL7980

Role

alias

Source

TCMBank

Preferred

Name

HMS2268G06

Role

alias

Source

TCMBank

Preferred

Name

Hesperetate

Role

alias

Source

TCMBank

Preferred

Name

Hespertitinic acid

Role

alias

Source

TCMBank

Preferred

Name

I01-2711

Role

alias

Source

TCMBank

Preferred

Name

Isoferulasaure

Role

alias

Source

TCMBank

Preferred

Name

Isoferulate

Role

alias

Source

TCMBank

Preferred

Name

KB-182983

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001273

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001539

Role

alias

Source

TCMBank

Preferred

Name

KBio2_004107

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006675

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001774

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001357

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001539

Role

alias

Source

TCMBank

Preferred

Name

M-2347

Role

alias

Source

TCMBank

Preferred

Name

MCULE-7013523945

Role

alias

Source

TCMBank

Preferred

Name

MFCD00004391

Role

alias

Source

TCMBank

Preferred

Name

MLS000563054

Role

alias

Source

TCMBank

Preferred

Name

MS-11465

Role

alias

Source

TCMBank

Preferred

Name

MolPort-000-490-526

Role

alias

Source

TCMBank

Preferred

Name

N1393

Role

alias

Source

TCMBank

Preferred

Name

NCGC00247490-01

Role

alias

Source

TCMBank

Preferred

Name

NSC-51987

Role

alias

Source

TCMBank

Preferred

Name

PubChem8187

Role

alias

Source

TCMBank

Preferred

Name

Q-100609

Role

alias

Source

TCMBank

Preferred

Name

QURCVMIEKCOAJU-HWKANZROSA-N

Role

alias

Source

TCMBank

Preferred

Name

RP25302

Role

alias

Source

TCMBank

Preferred

Name

SBB042817

Role

alias

Source

TCMBank

Preferred

Name

SC-05161

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL249041

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL249042

Role

alias

Source

TCMBank

Preferred

Name

SMR001215828

Role

alias

Source

TCMBank

Preferred

Name

ST098721

Role

alias

Source

TCMBank

Preferred

Name

ST2404733

Role

alias

Source

TCMBank

Preferred

Name

ST5135831

Role

alias

Source

TCMBank

Preferred

Name

STR05122

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000233

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000887

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_000979

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001059

Role

alias

Source

TCMBank

Preferred

Name

TX-011905

Role

alias

Source

TCMBank

Preferred

Name

UNII-XSQ2K2G7MC

Role

alias

Source

TCMBank

Preferred

Name

V0307

Role

alias

Source

TCMBank

Preferred

Name

XSQ2K2G7MC

Role

alias

Source

TCMBank

Preferred

Name

Z2693271860

Role

alias

Source

TCMBank

Preferred

Name

ZINC156055

Role

alias

Source

TCMBank

Preferred

Name

bmse000618

Role

alias

Source

TCMBank

Preferred

Name

trans-Isoferulic acid, analytical standard

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

威灵仙Clematis chinensisChinese Clematis Root(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid(E)-3-(3-hydroxy-4-methoxyphenyl)acrylic acid2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-25522-33-23-(3-Hydroxy-4-methoxyphenyl)acrylic acid3-Hydroxy-4-methoxycinnamic acid537-73-5Hesperetic acidtrans-Isoferulic acid15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal兴安升麻; 缬草; 丹参; 梓白皮; 毛莲蒿XING AN SHENG MA; XIE CAO; DAN SHEN; ZI BAI PI; MAO LIAN HAODahurian Bugbane; Common VaIeriana; Danshen; Ovate Catalpa Bast; Hairy Wormwood(2E)-3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid #(E)-3'-Hydroxy-4'-methoxycinnamic acid(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid103012_ALDRICH2-Hydoxy-4-methoxy-5-sulfobenzophenone2-Propenoic acid,3-(3-hydroxy-4-methoxyphenyl)-, (2E)-3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid3-(3-hydroxy-4-methoxyphenyl)-2-Propenoate3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid3-Hydroxy-4-methoxycinnamate3-Hydroxy-4-methoxycinnamic acid, predominantly trans3-Hydroxy-4-methoxycinnamic acid, predominantly trans, 97%4-10-00-01777 (Beilstein Handbook Reference)4CH-0043454FE537H735AB0019799AC1LEHK0AC1Q4690AC1Q4691AC1Q5RAQAC1Q5T96AJ-13677AK-88788AK676011AKOS000141174AM20040660AX8011852AX8329161BBV-025077BDBM50241245BG01510484BRN 2212760Bio-0194C10470CHEBI:27794CHEMBL233295CI-177CS-W020120Cinnamic acid, 3-hydroxy-4-methoxy-Cinnamic acid, 3-hydroxy-4-methoxy- (8CI)D04EWWDB07109DivK1c_006329EINECS 208-676-0EINECS 247-071-6EN300-50983FCH089654FCH3451845GTPL7980HMS2268G06HesperetateHespertitinic acidI01-2711IsoferulasaureIsoferulateKB-182983KBio1_001273KBio2_001539KBio2_004107KBio2_006675KBio3_001774KBioGR_001357KBioSS_001539M-2347MCULE-7013523945MFCD00004391MLS000563054MS-11465MolPort-000-490-526N1393NCGC00247490-01NSC-51987PubChem8187Q-100609QURCVMIEKCOAJU-HWKANZROSA-NRP25302SBB042817SC-05161SCHEMBL249041SCHEMBL249042SMR001215828ST098721ST2404733ST5135831STR05122SpecPlus_000233Spectrum3_000887Spectrum4_000979Spectrum_001059TX-011905UNII-XSQ2K2G7MCV0307XSQ2K2G7MCZ2693271860ZINC156055bmse000618trans-Isoferulic acid, analytical standard

Cross References

Trusted external identifiers retained for this final record.

Cas

25522-33-2537-73-5

Hit

C0149

Herb

HBIN030735HBIN029189

Npass

NPC164706

Tcmid

231929454

Tcmsp

MOL005928

Sym Map

SMIT00624SMIT15738

Tcm Id

343620209202102021122999

Pub Chem

736186

Tcmbank

TCMBANKIN040845TCMBANKIN056072TCMBANKIN061469

Itcmdb Generated

ITX-INGREDIENT-930C6FDA6092ITX-INGREDIENT-EDD34AC77D82

Attributes

Merged source attributes and domain-specific metadata.

3.37878

2.81201

2.94807

Bic

0.79539

Cic

0.42857

Phi

3.52819

Sic

0.88743

Log D

0.202

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients

Alog P

1.669

Chi 0

10.552

Chi 1

6.63022

Chi 2

5.79588

In Ch I

InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

Mol Wt

194.186

Pmi X

37.6508

Cas Id

25522-33-2

Energy

14.64

Sc 3 C

Sc 3 P

Smiles

C([H])([H])([H])Oc1c([H])c([H])c(\C([H])=C([H])\C(O[H])=O)c([H])c1O[H]

Zagreb

37 Flag

Chi 3 C

1.01474

Chi 3 P

4.1322

Chi V 0

7.59767

Chi V 1

3.91242

Chi V 2

2.60285

C Count

Kappa 1

12.0714

Kappa 2

5.77777

Kappa 3

3.96

Mol Log P

1.4986

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

51.292

Chi 3 Ch

Dipole X

-2.28944

Dipole Y

-1.29869

Dipole Z

0.00062

Iac Mean

1.48335

In Ch Ikey

QURCVMIEKCOAJU-HWKANZROSA-N

Is Chiral

Ob Score

50.82650.82647607

Suppress

Tcm Name

威灵仙

Admet Bbb

-0.712

Chi V 3 C

0.2724

Chi V 3 P

1.62126

Es Sum D O

10.206

Es Sum T N

E Adj Equ

134.857

E Adj Mag

186.117

Hba Count

Hbd Count

Iac Total

35.6005

Jurs Rasa

0.52392

Jurs Rncg

0.24382

Jurs Rncs

11.6516

Jurs Rpcg

0.521

Jurs Rpcs

5.15932

Jurs Rpsa

0.47607

Jurs Sasa

366.948

Jurs Tasa

192.255

Jurs Tpsa

174.693

Num Atoms

Num Bonds

Num Rings

Shadow Xy

57.0111

Shadow Xz

35.6082

Shadow Yz

18.7754

Shadow Nu

3.74293

Tcm Name2

Clematis chinensis

V Adj Equ

115.968

V Adj Mag

134.606

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/威灵仙/Clematis chinensis/Structure/isoferulic acid.mol2

Reference

2,6,474,660

Chi V 3 Ch

Dipole Mag

2.63212

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

17.721

Es Sum Ss O

4.835

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.5899

Kappa 2 Am

4.6643

Kappa 3 Am

3.066

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

4.645

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.947

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.391

Es Sum Dss C

-1.028

Es Sum S Ch3

1.446

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-154.888

Jurs Dpsa 3

63.677

Jurs Fnsa 1

0.71104

Jurs Fnsa 2

-1.04454

Jurs Fnsa 3

-0.15422

Jurs Fpsa 1

0.28895

Jurs Fpsa 2

0.15678

Jurs Fpsa 3

0.01931

Jurs Pnsa 1

260.918

Jurs Pnsa 2

-383.29

Jurs Pnsa 3

-56.5895

Jurs Ppsa 1

106.03

Jurs Ppsa 3

7.0875

Jurs Wnsa 1

95.7435

Jurs Wnsa 2

-140.648

Jurs Wnsa 3

-20.7654

Jurs Wpsa 1

38.9075

Jurs Wpsa 3

2.60074

Num Pi Bonds

Tcm Name En

Chinese Clematis Root

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Admet Psa 2 D

67.861

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

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

1.669

Admet Ext Ppb

-1.45301

Drug Likeness

0.715

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

2.47926

Shadow Xyfrac

0.62847

Shadow Xzfrac

0.82291

Shadow Yzfrac

0.77469

Strain Energy

16.26

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

194.058

Molecular Sasa

371.581

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.7263

Shadow Ylength

7.12803

Shadow Zlength

3.40009

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=C(C=C1)/C=C/C(=O)O)O

Molecular Savol

330.208

Molecule Weight

194.2

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-7.72247

Admet Solubility

-1.586

Canonical Smiles

COC1=C(C=C(C=C1)C=CC(=O)O)O

Herb Alias Names

3-Hydroxy-4-methoxycinnamic acid537-73-525522-33-2Hesperetic acid3-(3-Hydroxy-4-methoxyphenyl)acrylic acidtrans-Isoferulic acid(E)-3-(3-hydroxy-4-methoxyphenyl)acrylic acid(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-

Minimized Energy

-1.62

Molecular Volume

150.57

Molecular Weight

194.184

Molecule Formula

C10H10O4

Num Macro Chains

Molecular Formula

C10H10O4

Molecular Formula

C10H10O4

Num Rotatable Bonds

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

120.524

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.12

Admet Ext Hepatotoxic

-7.66991

Admet Unknown Alog P98

Molecular Surface Area

205.11

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

66.76

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.324

Admet Ext Ppb Applicability#Md

11.9462

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.8063

Admet Ext Ppb Applicability#Mdpvalue

0.106551

Molecular Fractional Polar Surface Area

0.325

Admet Ext Hepatotoxic Applicability#Md

9.6793

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.004456

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.17015