IngredientID 34334

Syringaldehyde

C9H10O4

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: 34334
Core Entity Id: 41359
Source Entity Count: 1
Preferred Name: Syringaldehyde
Name En
Pubchem Id: 8655
Smiles Canonical: COc1cc(C=O)cc(OC)c1O
Molecular Formula: C9H10O4
Molecular Weight: 182.1750
Inchikey: KCDXJAYRVLXPFO-UHFFFAOYSA-N
Inchi: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)C=O
Cas Id: 134-96-3
Ob Score: 67.0610
Mol Logp: 1.2219
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.7140
Polar Surface Area: 55.7600
Molecular Volume: 145.0800
Alogp: 1.3140

Names

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

Name

Syringaldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Syringaldehyde

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Syringaldehyde

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Syringaldehyde

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Syringic aldehyde

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Syringic aldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Syringic aldehyde

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

白茅根;厚朴

Role

TCM_name

Source

TCMBank

Preferred

Name

Eurycoma sp. (Staphyleaceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

BAI MAO GEN;Magnolia officinalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

134-96-3

Role

alias

Source

itcmdb_public

Preferred

Name

134-96-3

Role

alias

Source

HERB_v2

Preferred

Name

134-96-3

Role

alias

Source

TCMBank

Preferred

Name

134S963

Role

alias

Source

TCMBank

Preferred

Name

2ZR01KTT21

Role

alias

Source

TCMBank

Preferred

Name

3,5-DIMETHOXY-4-HYDROXYBENZALDEHYDE, PURE

Role

alias

Source

TCMBank

Preferred

Name

3,5-Dimethoxy-4-Hydroxy-Benzaldehyde

Role

alias

Source

TCMBank

Preferred

Name

3,5-Dimethoxy-4-hydroxybenzaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Dimethoxy-4-hydroxybenzaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-Dimethoxy-4-hydroxybenzene carbonal

Role

alias

Source

TCMBank

Preferred

Name

3,5-Dimethoxy-4-hydroxybenzene carbonal

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Dimethoxy-4-hydroxybenzene carbonal

Role

alias

Source

itcmdb_public

Preferred

Name

4-08-00-02718 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroksy-3,5-dwumetoksybenzaldehyd

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroksy-3,5-dwumetoksybenzaldehyd [Polish]

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroxy-3,5-dimethoxybenzaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3,5-dimethoxybenzaldehyde

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroxy-3,5-dimethoxybenzaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

4-Hydroxy-3,5-dimethoxybenzaldehydl

Role

alias

Source

TCMBank

Preferred

Name

4CN-0961

Role

alias

Source

TCMBank

Preferred

Name

86220_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

AB1002509

Role

alias

Source

TCMBank

Preferred

Name

AC-7993

Role

alias

Source

TCMBank

Preferred

Name

AC1L1RFP

Role

alias

Source

TCMBank

Preferred

Name

AC1Q489M

Role

alias

Source

TCMBank

Preferred

Name

ACMC-209bxg

Role

alias

Source

TCMBank

Preferred

Name

AI3-28796

Role

alias

Source

TCMBank

Preferred

Name

AIDS-340410

Role

alias

Source

TCMBank

Preferred

Name

AJ-12845

Role

alias

Source

TCMBank

Preferred

Name

AK-58336

Role

alias

Source

TCMBank

Preferred

Name

AKOS000119539

Role

alias

Source

TCMBank

Preferred

Name

AN-8414

Role

alias

Source

TCMBank

Preferred

Name

ANW-19730

Role

alias

Source

TCMBank

Preferred

Name

AP-065/41884112

Role

alias

Source

TCMBank

Preferred

Name

AT-3143

Role

alias

Source

TCMBank

Preferred

Name

BBL023037

Role

alias

Source

TCMBank

Preferred

Name

BB_NC-1418

Role

alias

Source

TCMBank

Preferred

Name

BG00602125

Role

alias

Source

TCMBank

Preferred

Name

BP-12551

Role

alias

Source

TCMBank

Preferred

Name

BRN 0784514

Role

alias

Source

TCMBank

Preferred

Name

Benzaldehyde, 3,5-dimethoxy-4-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

Benzaldehyde, 4-hydroxy-3,5-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

Benzaldehyde, 4-hydroxy-3,5-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzaldehyde, 4-hydroxy-3,5-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Benzaldehyde,5-dimethoxy-4-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

CD0099

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:67380

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL225303

Role

alias

Source

TCMBank

Preferred

Name

CJ-01202

Role

alias

Source

TCMBank

Preferred

Name

CS-0016810

Role

alias

Source

TCMBank

Preferred

Name

CTK0H4628

Role

alias

Source

TCMBank

Preferred

Name

Cedar aldehyde

Role

alias

Source

TCMBank

Preferred

Name

D0635

Role

alias

Source

TCMBank

Preferred

Name

DTXSID2059643

Role

alias

Source

TCMBank

Preferred

Name

EINECS 205-167-5

Role

alias

Source

TCMBank

Preferred

Name

F2190-0619

Role

alias

Source

TCMBank

Preferred

Name

FT-0618631

Role

alias

Source

TCMBank

Preferred

Name

Gallaldehyde 3,5-dimethyl ethel

Role

alias

Source

TCMBank

Preferred

Name

Gallaldehyde 3,5-dimethyl ether

Role

alias

Source

TCMBank

Preferred

Name

Gallaldehyde 3,5-dimethyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Gallaldehyde 3,5-dimethyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

I01-1214

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H

Role

alias

Source

TCMBank

Preferred

Name

J10333

Role

alias

Source

TCMBank

Preferred

Name

KB-60663

Role

alias

Source

TCMBank

Preferred

Name

KCDXJAYRVLXPFO-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

KSC174M2R

Role

alias

Source

TCMBank

Preferred

Name

LS-25017

Role

alias

Source

TCMBank

Preferred

Name

M-5269

Role

alias

Source

TCMBank

Preferred

Name

MCULE-3798898100

Role

alias

Source

TCMBank

Preferred

Name

MFCD00006943

Role

alias

Source

TCMBank

Preferred

Name

MolPort-000-871-246

Role

alias

Source

TCMBank

Preferred

Name

NSC 41153

Role

alias

Source

TCMBank

Preferred

Name

RP24321

Role

alias

Source

TCMBank

Preferred

Name

RTR-004732

Role

alias

Source

TCMBank

Preferred

Name

S7602_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

SBB007558

Role

alias

Source

TCMBank

Preferred

Name

SC-50428

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL150376

Role

alias

Source

TCMBank

Preferred

Name

ST093694

Role

alias

Source

TCMBank

Preferred

Name

ST2411453

Role

alias

Source

TCMBank

Preferred

Name

STK801968

Role

alias

Source

TCMBank

Preferred

Name

STR09162

Role

alias

Source

TCMBank

Preferred

Name

SYRINGALDEHYDE

Role

alias

Source

itcmdb_public

Preferred

Name

SYRINGALDEHYDE

Role

alias

Source

HERB_v2

Preferred

Name

SYRINGIC ALDEHYDE

Role

alias

Source

TCMBank

Preferred

Name

Springaldehyde

Role

alias

Source

TCMBank

Preferred

Name

Syringaldehyde (3,5-Dimethoxy-4-hydroxybenzaldehyde)

Role

alias

Source

TCMBank

Preferred

Name

Syringaldehyde, 98%

Role

alias

Source

TCMBank

Preferred

Name

Syringaldehyde, >=98%, FG

Role

alias

Source

TCMBank

Preferred

Name

Syringaldehyde, Vetec(TM) reagent grade, 98%

Role

alias

Source

TCMBank

Preferred

Name

Syringaldehyde, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

Syringealdehyde

Role

alias

Source

TCMBank

Preferred

Name

Syringealdehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Syringealdehyde

Role

alias

Source

HERB_v2

Preferred

Name

Syringic aldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Syringic aldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Syringylaldehyde

Role

alias

Source

TCMBank

Preferred

Name

Syringylaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Syringylaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

TL8000818

Role

alias

Source

TCMBank

Preferred

Name

TR-004732

Role

alias

Source

TCMBank

Preferred

Name

UNII-2ZR01KTT21

Role

alias

Source

TCMBank

Preferred

Name

W-108274

Role

alias

Source

TCMBank

Preferred

Name

W404926_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

ZINC00152926

Role

alias

Source

TCMBank

Preferred

Name

ZINC152926

Role

alias

Source

TCMBank

Preferred

Name

bmse000595

Role

alias

Source

TCMBank

Preferred

Name

bmse010204

Role

alias

Source

TCMBank

Preferred

Name

syringaldehyde

Role

alias

Source

TCMBank

Preferred

Name

syringaldehye

Role

alias

Source

TCMBank

Preferred

Name

yringaldehyde

Role

alias

Source

TCMBank

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Sytingaldehyde

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

党参

Role

TCM_name

Source

TCMBank

Preferred

Name

DANG SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pilose Asiabell

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Syringic aldehyde白茅根;厚朴Eurycoma sp. (Staphyleaceae)BAI MAO GEN;Magnolia officinalis134-96-3134S9632ZR01KTT213,5-DIMETHOXY-4-HYDROXYBENZALDEHYDE, PURE3,5-Dimethoxy-4-Hydroxy-Benzaldehyde3,5-Dimethoxy-4-hydroxybenzaldehyde3,5-Dimethoxy-4-hydroxybenzene carbonal4-08-00-02718 (Beilstein Handbook Reference)4-Hydroksy-3,5-dwumetoksybenzaldehyd4-Hydroksy-3,5-dwumetoksybenzaldehyd [Polish]4-Hydroxy-3,5-dimethoxybenzaldehyde4-Hydroxy-3,5-dimethoxybenzaldehydl4CN-096186220_FLUKAAB1002509AC-7993AC1L1RFPAC1Q489MACMC-209bxgAI3-28796AIDS-340410AJ-12845AK-58336AKOS000119539AN-8414ANW-19730AP-065/41884112AT-3143BBL023037BB_NC-1418BG00602125BP-12551BRN 0784514Benzaldehyde, 3,5-dimethoxy-4-hydroxy-Benzaldehyde, 4-hydroxy-3,5-dimethoxy-Benzaldehyde,5-dimethoxy-4-hydroxy-CD0099CHEBI:67380CHEMBL225303CJ-01202CS-0016810CTK0H4628Cedar aldehydeD0635DTXSID2059643EINECS 205-167-5F2190-0619FT-0618631Gallaldehyde 3,5-dimethyl ethelGallaldehyde 3,5-dimethyl etherI01-1214InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2HJ10333KB-60663KCDXJAYRVLXPFO-UHFFFAOYSA-NKSC174M2RLS-25017M-5269MCULE-3798898100MFCD00006943MolPort-000-871-246NSC 41153RP24321RTR-004732S7602_ALDRICHSBB007558SC-50428SCHEMBL150376ST093694ST2411453STK801968STR09162SpringaldehydeSyringaldehyde (3,5-Dimethoxy-4-hydroxybenzaldehyde)Syringaldehyde, 98%Syringaldehyde, >=98%, FGSyringaldehyde, Vetec(TM) reagent grade, 98%Syringaldehyde, analytical standardSyringealdehydeSyringylaldehydeTL8000818TR-004732UNII-2ZR01KTT21W-108274W404926_ALDRICHZINC00152926ZINC152926bmse000595bmse010204syringaldehyeyringaldehyde7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinalSytingaldehyde党参DANG SHENPilose Asiabell

Cross References

Trusted external identifiers retained for this final record.

Cas

134-96-3

Herb

HBIN007641HBIN045254HBIN045297HBIN048655HBIN045308

Npass

NPC274613NPC42782

Tcmid

2053833375336844041131946

Tcmsp

MOL003177

Sym Map

SMIT05300SMIT17839SMIT19480

Tcm Id

686

Pub Chem

8655

Tcmbank

TCMBANKIN021588TCMBANKIN038464TCMBANKIN050609TCMBANKIN061752TCMBANKIN038665

Itcmdb Generated

ITX-INGREDIENT-0F72E69EE7D2ITX-INGREDIENT-A4E0942E4BF2ITX-INGREDIENT-B1B0E0372C57

Attributes

Merged source attributes and domain-specific metadata.

3.08505

3.11863

3.32927

Bic

0.75476

Cic

0.61538

Phi

3.13366

Sic

0.83369

Log D

1.239

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.314

Chi 0

9.84493

Chi 1

6.22307

Chi 2

4.94145

In Ch I

InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

Mol Wt

182.175

Pmi X

84.3326

Cas Id

134-96-3

Energy

15.19

Sc 3 C

Sc 3 P

Smiles

C([H])(=O)c1c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c1[H]COC1=CC(=CC(=C1O)OC)C=O

Zagreb

37 Flag

Chi 3 C

0.7299

Chi 3 P

4.38541

Chi V 0

7.404

Chi V 1

3.62742

Chi V 2

2.39188

C Count

Kappa 1

11.0769

Kappa 2

5.02422

Kappa 3

2.47933

Mol Log P

1.2219

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

47.269

Chi 3 Ch

Dipole X

3.16045

Dipole Y

0.92982

Dipole Z

-0.00091

Iac Mean

1.49101

In Ch Ikey

KCDXJAYRVLXPFO-UHFFFAOYSA-N

Is Chiral

Ob Score

67.06099667.060996167.061

Suppress

Tcm Name

白茅根;厚朴膜质脚骨脆

Admet Bbb

-0.634

Chi V 3 C

0.26997

Chi V 3 P

1.63821

Es Sum D O

10.461

Es Sum T N

E Adj Equ

122.405

E Adj Mag

172.974

Hba Count

Hbd Count

Iac Total

34.2933

Jurs Rasa

0.62664

Jurs Rncg

0.2574

Jurs Rncs

11.0318

Jurs Rpcg

0.2486

Jurs Rpcs

8.64649

Jurs Rpsa

0.37335

Jurs Sasa

343.802

Jurs Tasa

215.441

Jurs Tpsa

128.361

Num Atoms

Num Bonds

Num Rings

Shadow Xy

53.1594

Shadow Xz

25.6136

Shadow Yz

22.4466

Shadow Nu

2.75647

Tcm Name2

Eurycoma sp. (Staphyleaceae)MO ZHI JIAO GU CUI

V Adj Equ

104.676

V Adj Mag

122.211

Mol2 Path

/TCM_database/2007_3d_all/20554.mol2/TCM_database/2007_3d_all/20568.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/syringic aldehyde.mol2

Reference

2, 2529, 3069, 4488, 54214556

Chi V 3 Ch

Dipole Mag

3.2944

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.442

Es Sum Ss O

9.682

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

9.85496

Kappa 2 Am

4.13372

Kappa 3 Am

1.92017

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

2.87

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.741

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

0.657

Es Sum Dss C

Es Sum S Ch3

2.811

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

31.0462

Jurs Dpsa 3

56.183

Jurs Fnsa 1

0.45484

Jurs Fnsa 2

-0.6294

Jurs Fnsa 3

-0.12534

Jurs Fpsa 1

0.54515

Jurs Fpsa 2

0.32838

Jurs Fpsa 3

0.03807

Jurs Pnsa 1

156.378

Jurs Pnsa 2

-216.388

Jurs Pnsa 3

-43.0921

Jurs Ppsa 1

187.424

Jurs Ppsa 3

13.091

Jurs Wnsa 1

53.7632

Jurs Wnsa 2

-74.3948

Jurs Wnsa 3

-14.8152

Jurs Wpsa 1

64.4369

Jurs Wpsa 3

4.5007

Num Pi Bonds

Tcm Name En

BAI MAO GEN;Magnolia officinalisMembranous Casearia*

Level1 Name

7.止血药(25-26)

Level2 Name

1.凉血止血药(8-9)

Admet Psa 2 D

55.976

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

1.314

Admet Ext Ppb

-0.791289

Drug Likeness

0.714

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

1.89428

Shadow Xyfrac

0.68642

Shadow Xzfrac

0.80378

Shadow Yzfrac

0.79894

Strain Energy

16.9

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

182.058

Molecular Sasa

357.283

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.37222

Shadow Ylength

8.26315

Shadow Zlength

3.40008

Level1 Name En

hemostatic medicinal

Level2 Name En

blood-cooling hemostatic medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)C=O

Molecular Savol

316.036

Molecule Weight

182.19

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.93898

Admet Solubility

-1.591

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C=O

Herb Alias Names

134-96-34-Hydroxy-3,5-dimethoxybenzaldehyde3,5-Dimethoxy-4-hydroxybenzaldehydeSyringic aldehydeSyringylaldehydeSyringealdehydeBenzaldehyde, 4-hydroxy-3,5-dimethoxy-Gallaldehyde 3,5-dimethyl ether3,5-Dimethoxy-4-hydroxybenzene carbonal

Minimized Energy

-1.71

Molecular Volume

145.08

Molecular Weight

182.17 g/mol182.173

Molecule Formula

C9H10O4

Num Macro Chains

Molecular Formula

C9H10O4

Molecular Formula

C9H10O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

5300.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

91.0535

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.344

Admet Ext Hepatotoxic

-6.36786

Admet Unknown Alog P98

Molecular Surface Area

199.21

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

55.76

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.254

Admet Ext Ppb Applicability#Md

9.46115

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.6819

Admet Ext Ppb Applicability#Mdpvalue

0.980299

Molecular Fractional Polar Surface Area

0.279

Admet Ext Hepatotoxic Applicability#Md

9.38341

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000641

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.277698