IngredientID 17245

Sennidin a

C30H18O10

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Herb: 10Ingredient: 1Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17245
Core Entity Id: 22336
Source Entity Count: 1
Preferred Name: Sennidin a
Name En
Pubchem Id: 122839
Smiles Canonical: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O
Molecular Formula: C30H18O10
Molecular Weight: 538.4640
Inchikey: JPMRHWLJLNKRTJ-FGZHOGPDSA-N
Inchi: InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)
Isomeric Smiles: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O
Cas Id: 641-12-3
Ob Score: 74.5520
Mol Logp: 3.9582
Num H Donors: 6
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.2230
Polar Surface Area: 189.6500
Molecular Volume: 383.4700
Alogp: 4.2680

Names

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

Name

Sennidin A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Dihydroxydianthrone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dihydroxydianthrone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dihydroxydianthrone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dihydroxydianthrone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sennidin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sennidin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sennidin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sennidin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sennidin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sennidine A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sennidine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sennidine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

sennidine a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

大黄;唐古特大黄唐古特大黄;掌叶大黄

Role

TCM_name

Source

TCMBank

Preferred

Name

DA HUANG; TANG GU TE DA HUANG TANG GU TE DA HUANG;

Role

TCM_name2

Source

TCMBank

Preferred

Name

Medicinal Rhubarb; Tangut Rhubarb Tangut Rhubarb ; Sorrel Rhubarb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, (9R,9'R)-REL-(+)-

Role

alias

Source

itcmdb_public

Preferred

Name

(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, (9R,9'R)-REL-(+)-

Role

alias

Source

HERB_v2

Preferred

Name

(9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-keto-9H-anthracen-9-yl]-4,5-dihydroxy-10-keto-9H-anthracene-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(9R,9'R)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(9R,9'R)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(R*,R*)-(+)-9,9',10,10'-Tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-9H,9'H-[9,9'-BIANTHRACENE]-2,2'-DICARBOXYLIC ACID

Role

alias

Source

TCMBank

Preferred

Name

4,4',5,5'-tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

4,4',5,5'-tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

4,4',5,5'-tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

641-12-3

Role

alias

Source

TCMBank

Preferred

Name

641-12-3

Role

alias

Source

HERB_v2

Preferred

Name

641-12-3

Role

alias

Source

itcmdb_public

Preferred

Name

8257AH

Role

alias

Source

TCMBank

Preferred

Name

9-(2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

9-(2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

9-(2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

98461-42-8

Role

alias

Source

TCMBank

Preferred

Name

AC1L3VD0

Role

alias

Source

TCMBank

Preferred

Name

AC1Q5UOM

Role

alias

Source

TCMBank

Preferred

Name

AK608210

Role

alias

Source

TCMBank

Preferred

Name

AKOS030573519

Role

alias

Source

TCMBank

Preferred

Name

Ambap641-12-3

Role

alias

Source

TCMBank

Preferred

Name

C-23137

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL227796

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL227796

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL227796

Role

alias

Source

TCMBank

Preferred

Name

CTK8D5196

Role

alias

Source

TCMBank

Preferred

Name

DTXSID50862099

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50862099

Role

alias

Source

itcmdb_public

Preferred

Name

Dihydroxydianthrone

Role

alias

Source

TCMBank

Preferred

Name

Dihydroxydianthrone

Role

alias

Source

HERB_v2

Preferred

Name

Dihydroxydianthrone

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 211-371-5

Role

alias

Source

TCMBank

Preferred

Name

EINECS 211-371-5

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 211-371-5

Role

alias

Source

HERB_v2

Preferred

Name

FT-0603502

Role

alias

Source

TCMBank

Preferred

Name

JPMRHWLJLNKRTJ-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

JPMRHWLJLNKRTJ-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00017368

Role

alias

Source

TCMBank

Preferred

Name

NSC658576

Role

alias

Source

itcmdb_public

Preferred

Name

NSC658576

Role

alias

Source

TCMBank

Preferred

Name

NSC658576

Role

alias

Source

HERB_v2

Preferred

Name

O8793FIM31

Role

alias

Source

itcmdb_public

Preferred

Name

O8793FIM31

Role

alias

Source

HERB_v2

Preferred

Name

Sennidin

Role

alias

Source

TCMBank

Preferred

Name

Sennidin A

Role

alias

Source

HERB_v2

Preferred

Name

Sennidin-B

Role

alias

Source

itcmdb_public

Preferred

Name

Sennidin-B

Role

alias

Source

TCMBank

Preferred

Name

SennidinA

Role

alias

Source

itcmdb_public

Preferred

Name

SennidinB

Role

alias

Source

HERB_v2

Preferred

Name

Sennidine A

Role

alias

Source

TCMBank

Preferred

Name

UNII-O8793FIM31

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-O8793FIM31

Role

alias

Source

HERB_v2

Preferred

Name

[9,9'-Bianthracene]-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

DihydroxydianthroneSennidine A大黄;唐古特大黄唐古特大黄;掌叶大黄DA HUANG; TANG GU TE DA HUANG TANG GU TE DA HUANG;Medicinal Rhubarb; Tangut Rhubarb Tangut Rhubarb ; Sorrel Rhubarb(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, (9R,9'R)-REL-(+)-(9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-keto-9H-anthracen-9-yl]-4,5-dihydroxy-10-keto-9H-anthracene-2-carboxylic acid(9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid(9R,9'R)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid(R*,R*)-(+)-9,9',10,10'-Tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-9H,9'H-[9,9'-BIANTHRACENE]-2,2'-DICARBOXYLIC ACID4,4',5,5'-tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid641-12-38257AH9-(2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid98461-42-8AC1L3VD0AC1Q5UOMAK608210AKOS030573519Ambap641-12-3C-23137CHEMBL227796CTK8D5196DTXSID50862099EINECS 211-371-5FT-0603502JPMRHWLJLNKRTJ-UHFFFAOYSA-NMFCD00017368NSC658576O8793FIM31SennidinSennidin-BSennidinASennidinBUNII-O8793FIM31[9,9'-Bianthracene]-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-

Cross References

Trusted external identifiers retained for this final record.

Cas

641-12-3

Herb

HBIN024011HBIN043749HBIN043752

Npass

NPC225243

Tcmid

1973123443

Tcmsp

MOL002369

Sym Map

SMIT01751SMIT02667SMIT04624SMIT26763

Tcm Id

1026

Pub Chem

12283913539804692826

Tcmbank

TCMBANKIN007551TCMBANKIN054245TCMBANKIN058418

Etcm Ingredient

DihydroxydianthroneSennidin A

Itcmdb Generated

ITX-INGREDIENT-1F53F4FCDDADITX-INGREDIENT-7CB55A7724E1ITX-INGREDIENT-8CBAF4A984ADITX-INGREDIENT-A78A4E1F6DE4ITX-INGREDIENT-D8D8E66D285D

Attributes

Merged source attributes and domain-specific metadata.

3.57756

1.73342

1.78637

Bic

0.60322

Cic

1.74436

Phi

5.71319

Sic

0.67223

Log D

-1.471

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.268

Chi 0

28.6181

Chi 1

19.0226

Chi 2

18.4513

In Ch I

InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22-/m1/s1

Mol Wt

538.4640000000003

Pmi X

733.965

Cas Id

641-12-3

Energy

89.09

Sc 3 C

Sc 3 P

105

Smiles

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)OC1=CC2=C(C(=C1)[O-])C(=O)C3=C(C2C4C5=C(C(=CC=C5)[O-])C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)Oc12c(C(=O)c(c(O[H])c([H])c(C(=O)O[H])c3[H])c3[C@@]1([H])[C@@]4([H])c(c([H])c([H])c(C(=O)O[H])c5O[H])c5C(=O)c(c(O[H])c([H])c([H])c6[H])c46)c(O[H])c([H])c([H])c2[H]

Zagreb

230

Chi 3 C

3.46487

Chi 3 P

16.3574

Chi V 0

20.2445

Chi V 1

11.9496

Chi V 2

9.59218

Kappa 1

30.0444

Kappa 2

11.4931

Kappa 3

4.84607

Mol Log P

3.958200000000001

Sc 3 Ch

Version

v1,v2v2

Alog P Mr

139.011

Chi 3 Ch

Dipole X

-1.11892

Dipole Y

0.28354

Dipole Z

-0.05702

Iac Mean

1.45307

In Ch Ikey

JPMRHWLJLNKRTJ-FGZHOGPDSA-NJPMRHWLJLNKRTJ-UHFFFAOYSA-N

Is Chiral

Ob Score

74.55274.5521274.55212038

Suppress

Tcm Name

大黄;唐古特大黄唐古特大黄;掌叶大黄

Chi V 3 C

1.3484

Chi V 3 P

7.56677

Es Sum D O

50.897

Es Sum T N

E Adj Equ

734.448

E Adj Mag

998.1

Hba Count

Hbd Count

Iac Total

84.2783

Jurs Rasa

0.45239

Jurs Rncg

0.09587

Jurs Rncs

3.69827

Jurs Rpcg

0.16999

Jurs Rpcs

1.56019

Jurs Rpsa

0.5476

Jurs Sasa

659.883

Jurs Tasa

298.526

Jurs Tpsa

361.356

Num Atoms

Num Bonds

Num Rings

Shadow Xy

137.493

Shadow Xz

59.619

Shadow Yz

53.7204

Shadow Nu

2.86471

Tcm Name2

DA HUANG; TANG GU TE DA HUANG TANG GU TE DA HUANG;

V Adj Equ

499.801

V Adj Mag

584.267

Mol2 Path

/TCM_database/2003_3d_all/7658.mol2

Reference

2, 660

Chi V 3 Ch

Dipole Mag

1.15569

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

62.559

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

25.5902

Kappa 2 Am

8.93027

Kappa 3 Am

3.56538

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

13.172

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-3.456

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-4.453

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-442.026

Jurs Dpsa 3

132.581

Jurs Fnsa 1

0.83492

Jurs Fnsa 2

-3.13616

Jurs Fnsa 3

-0.18182

Jurs Fpsa 1

0.16507

Jurs Fpsa 2

0.28424

Jurs Fpsa 3

0.01909

Jurs Pnsa 1

550.954

Jurs Pnsa 2

-2069.5

Jurs Pnsa 3

-119.979

Jurs Ppsa 1

108.928

Jurs Ppsa 3

12.6018

Jurs Wnsa 1

363.565

Jurs Wnsa 2

-1365.62

Jurs Wnsa 3

-79.1722

Jurs Wpsa 1

71.8799

Jurs Wpsa 3

8.31573

Num Pi Bonds

Tcm Name En

Medicinal Rhubarb; Tangut Rhubarb Tangut Rhubarb ; Sorrel Rhubarb

Admet Psa 2 D

194.096

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

-2.055

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.268

Admet Ext Ppb

1.7645

Drug Likeness

0.223

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

4.03579

Shadow Xyfrac

0.67152

Shadow Xzfrac

0.70787

Shadow Yzfrac

0.75162

Strain Energy

80.83

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

538.09

Molecular Sasa

694.206

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.533

Shadow Ylength

13.1815

Shadow Zlength

5.42217

Admet Bbb Level

Isomeric Smiles

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)OC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O

Molecular Savol

627.069

Molecule Weight

538.48

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.11793

Admet Solubility

-6.729

Canonical Smiles

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O

Herb Alias Names

Sennidin A641-12-3UNII-O8793FIM31O8793FIM31EINECS 211-371-5(9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid(9R,9'R)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, (9R,9'R)-REL-(+)-SennidinA

Minimized Energy

8.26

Molecular Weight

538.090

Molecular Volume

383.47

Molecular Weight

536.4 g/mol538.458538.5 g/mol

Molecule Formula

C30H18O10

Num Macro Chains

Molecular Formula

C30H18O10

Molecular Formula

C30H16O10-2C30H18O10

Molecular Formula

C30H18O10

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1751.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

337.017

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.078

Admet Ext Hepatotoxic

3.31337

Admet Unknown Alog P98

Molecular Surface Area

471.11

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

189.65

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.485

Admet Ext Ppb Applicability#Md

11.0224

Fda Maximum Daily Dose (Fdamdd)

0.0410.087

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.4494

Admet Ext Ppb Applicability#Mdpvalue

0.475073

Molecular Fractional Polar Surface Area

0.402

Admet Ext Hepatotoxic Applicability#Md

9.48246

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.058208

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.238158

Quantitative Estimate Of Drug Likeness（Qed）

0.131