IngredientID 12383

Neoglucobrassicin

C17H22N2O10S2

Relationship Network

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Herb: 12Ingredient: 1Target: 10Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12383
Core Entity Id: 16934
Source Entity Count: 1
Preferred Name: Neoglucobrassicin
Name En
Pubchem Id: 656565
Smiles Canonical: CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C17H22N2O10S2
Molecular Weight: 478.5010
Inchikey: PKKMITFKYRCCOL-CMZRPVNOSA-N
Inchi: InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1
Isomeric Smiles: CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id: 5187-84-8
Ob Score: 1.9430
Mol Logp: -1.0918
Num H Donors: 5
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.1410
Polar Surface Area: 213.9400
Molecular Volume: 337.5100
Alogp: -2.3020

Names

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

Name

Neoglucobrassicin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-D-Glucopyranose, 1-Thio-, 1-(1-Methoxy-N-(Sulfooxy)-1H-Indole-3-Ethanimidate)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-d-glucopyranose,1-thio-,1-(1-methoxy-n-(sulfooxy)-1h-indole-3-ethanimidate)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-d-glucopyranose,1-thio-,1-(1-methoxy-n-(sulfooxy)-1h-indole-3-ethanimidate)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neoglucobrassicin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neoglucobrassicin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neoglucobrassicin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neoglucobrassicin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neoglucobrassicin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neoglucobrassicin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Neoglucobrassicin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

neoglucobrassicin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

大青叶;钻果蒜芥;欧洲油菜;撇蓝;抱子甘蓝;聚伞花椰菜;茎花花椰菜;大青叶;撇蓝;钻过酸解;抱子甘蓝;蕓籉;茎花花椰菜

Role

TCM_name

Source

TCMBank

Preferred

Name

板蓝根

Role

TCM_name

Source

TCMBank

Preferred

Name

DA QING YE;ZUAN GUO SUAN JIE;OW ZHOU YOU CAI;PIE LAN;BAO ZI GAN LAN;JU SAN HUA YE CAI;JING HUA HUA YE CAI;DA QING YE;PIE LAN;ZUAN GUO SUAN JIE;BAO ZI GAN LAN;YUN TAI;JING HUA HUA YE CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Indigo-coloured Woad Leaf;Hedge Mustard;Rape;Kohl-rabi;Cymose Brassica*;CauIifIory Brassica*;Indigo-coloured Woad Leaf;Kohl-rabi;Hedge Mustard;

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Isatis indigotica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-(Oxylatosulfonyloxyimino)-2-(1-methoxy 1H-indole-3-yl)ethyl 1-thio-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

1-Methoxy-3-indolylmethyl glucosinolate

Role

alias

Source

HERB_v2

Preferred

Name

1-Methoxy-3-indolylmethylglucosinolate

Role

alias

Source

itcmdb_public

Preferred

Name

1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose

Role

alias

Source

TCMBank

Preferred

Name

1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

1-methoxyindol-3-ylmethylglucosinolate

Role

alias

Source

HERB_v2

Preferred

Name

1-methoxyindol-3-ylmethylglucosinolate

Role

alias

Source

itcmdb_public

Preferred

Name

5187-84-8

Role

alias

Source

itcmdb_public

Preferred

Name

5187-84-8

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:64965

Role

alias

Source

TCMBank

Preferred

Name

MIMG

Role

alias

Source

HERB_v2

Preferred

Name

MIMG

Role

alias

Source

itcmdb_public

Preferred

Name

Neoglucobrassicin

Role

alias

Source

TCMBank

Preferred

Name

Neoglucobrassicin

Role

alias

Source

HERB_v2

Preferred

Name

Neoglucobrassicin

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate

Role

alias

Source

HERB_v2

Preferred

Name

[[2-(1-methoxy-3-indolyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]ethylidene]amino] hydrogen sulfate

Role

alias

Source

TCMBank

Preferred

Name

[[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate

Role

alias

Source

TCMBank

Preferred

Name

[[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate

Role

alias

Source

TCMBank

Preferred

Name

[[2-(1-methoxyindol-3-yl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]ethylidene]amino] hydrogen sulfate

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranose, 1-thio-, 1-(1-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate)

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranose, 1-thio-, 1-(1-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate)

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranose, 1-thio-, 1-(1-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate)

Role

alias

Source

TCMBank

Preferred

Name

neoglucobrassicin anion

Role

alias

Source

TCMBank

Preferred

Name

neoglucobrassicin(1-)

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Neoglucobrassicin_QtBeta-D-Glucopyranose, 1-Thio-, 1-(1-Methoxy-N-(Sulfooxy)-1H-Indole-3-Ethanimidate)Beta-d-glucopyranose,1-thio-,1-(1-methoxy-n-(sulfooxy)-1h-indole-3-ethanimidate)大青叶;钻果蒜芥;欧洲油菜;撇蓝;抱子甘蓝;聚伞花椰菜;茎花花椰菜;大青叶;撇蓝;钻过酸解;抱子甘蓝;蕓籉;茎花花椰菜板蓝根DA QING YE;ZUAN GUO SUAN JIE;OW ZHOU YOU CAI;PIE LAN;BAO ZI GAN LAN;JU SAN HUA YE CAI;JING HUA HUA YE CAI;DA QING YE;PIE LAN;ZUAN GUO SUAN JIE;BAO ZI GAN LAN;YUN TAI;JING HUA HUA YE CAIIndigo-coloured Woad Leaf;Hedge Mustard;Rape;Kohl-rabi;Cymose Brassica*;CauIifIory Brassica*;Indigo-coloured Woad Leaf;Kohl-rabi;Hedge Mustard;Isatis indigotica1-(Oxylatosulfonyloxyimino)-2-(1-methoxy 1H-indole-3-yl)ethyl 1-thio-beta-D-glucopyranoside1-Methoxy-3-indolylmethyl glucosinolate1-Methoxy-3-indolylmethylglucosinolate1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose1-methoxyindol-3-ylmethylglucosinolate5187-84-8CHEBI:64965MIMG[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate[[2-(1-methoxy-3-indolyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]ethylidene]amino] hydrogen sulfate[[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate[[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate[[2-(1-methoxyindol-3-yl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]ethylidene]amino] hydrogen sulfateneoglucobrassicin anionneoglucobrassicin(1-)2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

5187-84-8

Herb

HBIN018071HBIN036636HBIN036637

Npass

NPC39391NPC39392

Tcmid

15392

Tcmsp

MOL000017MOL001795MOL001796MOL011112MOL011113

Sym Map

SMIT01531SMIT02706SMIT04152SMIT04153

Tcm Id

2369

Pub Chem

65656568288569576416

Tcmbank

TCMBANKIN027773TCMBANKIN028407TCMBANKIN053291TCMBANKIN061934

Itcmdb Generated

ITX-INGREDIENT-7B2D512E5DECITX-INGREDIENT-8DC6A72A272EITX-INGREDIENT-FC093AF22EE9

Attributes

Merged source attributes and domain-specific metadata.

4.19581

1.77333

1.93409

Bic

0.78315

Cic

0.758370.75838

Phi

7.58605

Sic

0.84692

Log D

-4.548

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-2.302

Chi 0

22.7588

Chi 1

14.6404

Chi 2

13.9545

In Ch I

InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1

Mol Wt

478.5010000000001

Pmi X

389.764418.105

Cas Id

5187-84-8

Energy

133.1351.12

Sc 3 C

Sc 3 P

Smiles

CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)OO1[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])S\C(=N/OS(O)(=O)=O)\C([H])([H])c2c([H])n(OC([H])([H])[H])c(c([H])c([H])c([H])c3[H])c23c1([H])c([H])c(c(C([H])([H])\C(\S[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=N\OS(=O)(=O)O)c([H])n3OC([H])([H])[H])c3c([H])c1[H]

Zagreb

162

37 Flag

Chi 3 C

3.28096

Chi 3 P

11.0662

Chi V 0

17.8089

Chi V 1

11.223

Chi V 2

8.83515

C Count

Kappa 1

25.6198

Kappa 2

10.9505

Kappa 3

6.32088

Mol Log P

-1.091799999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

105.122

Chi 3 Ch

Dipole X

-21.264519.7876

Dipole Y

-14.01365.88311

Dipole Z

1.026516.36976

Iac Mean

1.86351

In Ch Ikey

PKKMITFKYRCCOL-JMZFCNQTSA-N

Is Chiral

Ob Score

1.9431.9431571.94315748622.2295156428.28328.2832947828.283295

Suppress

Tcm Name

大青叶;钻果蒜芥;欧洲油菜;撇蓝;抱子甘蓝;聚伞花椰菜;茎花花椰菜;大青叶;撇蓝;钻过酸解;抱子甘蓝;蕓籉;茎花花椰菜板蓝根

Chi V 3 C

1.36341

Chi V 3 P

6.00895

Es Sum D O

21.989

Es Sum T N

E Adj Equ

468.574

E Adj Mag

632.156

Hba Count

Hbd Count

Iac Total

98.7661

Jurs Rasa

0.522210.53318

Jurs Rncg

0.11435

Jurs Rncs

2.6713.28362

Jurs Rpcg

0.66317

Jurs Rpcs

0.682714.8488

Jurs Rpsa

0.466810.47778

Jurs Sasa

608.008620.659

Jurs Tasa

324.12324.181

Jurs Tpsa

283.827296.539

Num Atoms

Num Bonds

Num Rings

Shadow Xy

116.913117.803

Shadow Xz

58.313859.2327

Shadow Yz

40.034242.3142

Shadow Nu

2.983283.14403

Tcm Name2

DA QING YE;ZUAN GUO SUAN JIE;OW ZHOU YOU CAI;PIE LAN;BAO ZI GAN LAN;JU SAN HUA YE CAI;JING HUA HUA YE CAI;DA QING YE;PIE LAN;ZUAN GUO SUAN JIE;BAO ZI GAN LAN;YUN TAI;JING HUA HUA YE CAI

V Adj Equ

346.895

V Adj Mag

398.93

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/板蓝根/structure/neoglucobrassicin.mol2/TCM_database/2003_3d_all/6206.mol2

Reference

Chi V 3 Ch

Dipole Mag

22.087225.07

Es Sum Aa N

4.216

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

3.421

Es Sum S Oh

48.316

Es Sum Ss O

14.553

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

23.933

Kappa 2 Am

9.8261

Kappa 3 Am

5.55793

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

8.323

Es Sum Aa Nh

Es Sum Aaa C

1.13

Es Sum Aas C

0.534

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.081

Es Sum S Ch3

1.356

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-246.828-293.989

Jurs Dpsa 3

152.708173.924

Jurs Fnsa 1

0.702980.73683

Jurs Fnsa 2

-3.35101-3.51239

Jurs Fnsa 3

-0.20146-0.22498

Jurs Fpsa 1

0.263160.29701

Jurs Fpsa 2

0.719930.81255

Jurs Fpsa 3

0.021060.0846

Jurs Pnsa 1

427.418457.324

Jurs Pnsa 2

-2037.44-2179.99

Jurs Pnsa 3

-122.483-139.632

Jurs Ppsa 1

163.335180.59

Jurs Ppsa 3

13.076351.4411

Jurs Wnsa 1

259.874283.842

Jurs Wnsa 2

-1238.78-1353.03

Jurs Wnsa 3

-74.4708-86.6636

Jurs Wpsa 1

101.375109.8

Jurs Wpsa 3

31.27668.11592

Num Pi Bonds

Tcm Name En

Indigo-coloured Woad Leaf;Hedge Mustard;Rape;Kohl-rabi;Cymose Brassica*;CauIifIory Brassica*;Indigo-coloured Woad Leaf;Kohl-rabi;Hedge Mustard; Isatis indigotica

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

182.141

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

-0.722

Es Sum Ss Nh2

Es Sum Sss Ch

-7.213

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.329

Admet Ext Ppb

-11.9333

Drug Likeness

0.141

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

4.533694.54871

Shadow Xyfrac

0.614730.62967

Shadow Xzfrac

0.629310.65388

Shadow Yzfrac

0.658730.67791

Strain Energy

27.2927.53

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

478.072

Molecular Sasa

659.069

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.744816.757

Shadow Ylength

11.088311.4359

Shadow Zlength

5.325895.61695

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecular Savol

586.785

Molecule Weight

316.39478.55

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.39037

Admet Solubility

-3.23

Canonical Smiles

CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

NeoglucobrassicinMIMG5187-84-81-Methoxy-3-indolylmethyl glucosinolate1-Methoxy-3-indolylmethylglucosinolate1-methoxyindol-3-ylmethylglucosinolate1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranosebeta-D-Glucopyranose, 1-thio-, 1-(1-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate)[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate

Minimized Energy

105.623.83

Molecular Volume

337.51344.02

Molecular Weight

478.49478.494478.5 g/mol

Molecule Formula

C17H22N2O10S2

Num Macro Chains

Molecular Formula

C17H22N2O10S2

Molecular Formula

C17H22N2O10S2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1531.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

330.524

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.381

Admet Ext Hepatotoxic

-3.08876

Admet Unknown Alog P98

Molecular Surface Area

433.79

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

213.94213.95

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.501

Admet Ext Ppb Applicability#Md

18.355818.356

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

20.2983

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.493

Admet Ext Hepatotoxic Applicability#Md

20.0011

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue