IngredientID 21603

Homoovientin

C21H20O11

Relationship Network

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

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Herb: 12Ingredient: 1Reference: 7Target: 12Links: 31

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21603
Core Entity Id: 27198
Source Entity Count: 1
Preferred Name: Homoovientin
Name En
Pubchem Id: 114776
Smiles Canonical: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])C4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula: C21H20O11
Molecular Weight: 448.3800
Inchikey: ODBRNZZJSYPIDI-VJXVFPJBSA-N
Inchi: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
Isomeric Smiles: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
Ob Score: 23.2954
Mol Logp: -0.2027
Num H Donors: 8
Num H Acceptors: 11
Num Rotatable Bonds: 3
Drug Likeness: 0.2470
Polar Surface Area: 197.3600
Molecular Volume: 320.7000
Alogp: -0.2240

Names

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

Name

Homoorientin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isoorientin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Luteolin-6-C-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Homoorientin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Homoorientin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Homoorientin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Homoorientin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Homoorientin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Homoovientin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Homoovientin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Homoovientin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoorientin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoorientin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isoorientin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Luteolin-6-C-Glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Luteolin-6-C-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Luteolin-6-C-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Luteolin-6-c-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Luteolin-6-c-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

南烛子

Role

TCM_name

Source

TCMBank

Preferred

Name

紫花地丁

Role

TCM_name

Source

TCMBank

Preferred

Name

胡枝子;胡卢巴;荞麦秸;荭草;獐牙菜;亚麻;酸角

Role

TCM_name

Source

TCMBank

Preferred

Name

HU ZHI ZI;HU LU BA;QIAO MAI JIE;HONG CAO;ZHANG YA CAI;YA MA;NAN ZHU ZI;SUAN JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

NAN ZHU ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oriental Blueberry Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Shrub Lespedeza ;Common Fenugreek;Common Buckwheat Stem;Prince's-feather ;FaIse Chinese Swertia ;Common Fiax;Tamarind Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Viola yedoensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol

Role

alias

Source

TCMBank

Preferred

Name

(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol

Role

alias

Source

SymMap_v2

Preferred

Name

(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-Dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

Role

alias

Source

TCMBank

Preferred

Name

4261-42-1

Role

alias

Source

TCMBank

Preferred

Name

4261-42-1

Role

alias

Source

itcmdb_public

Preferred

Name

4261-42-1

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-

Role

alias

Source

TCMBank

Preferred

Name

6-Glc-luteolin

Role

alias

Source

itcmdb_public

Preferred

Name

6-Glc-luteolin

Role

alias

Source

HERB_v2

Preferred

Name

6C-hexosyl luteolin

Role

alias

Source

TCMBank

Preferred

Name

6C-hexosyl luteolin

Role

alias

Source

SymMap_v2

Preferred

Name

AIDS-026707

Role

alias

Source

TCMBank

Preferred

Name

C01821

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17965

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:17965

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:17965

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:58333

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:58333

Role

alias

Source

SymMap_v2

Preferred

Name

Homoorientin

Role

alias

Source

TCMBank

Preferred

Name

Homoorientin

Role

alias

Source

HERB_v2

Preferred

Name

Homoorientin

Role

alias

Source

itcmdb_public

Preferred

Name

Isoorientin

Role

alias

Source

HERB_v2

Preferred

Name

Isoorientin

Role

alias

Source

itcmdb_public

Preferred

Name

Isoorientin

Role

alias

Source

TCMBank

Preferred

Name

LMPK12110469

Role

alias

Source

TCMBank

Preferred

Name

LMPK12110469

Role

alias

Source

SymMap_v2

Preferred

Name

Lespecapitioside

Role

alias

Source

HERB_v2

Preferred

Name

Lespecapitioside

Role

alias

Source

itcmdb_public

Preferred

Name

Luteolin 6-C-glucoside

Role

alias

Source

SymMap_v2

Preferred

Name

Luteolin 6-C-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Luteolin 6-C-glucoside

Role

alias

Source

TCMBank

Preferred

Name

Luteolin-6-C-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00163566-01

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1706772

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1706772

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-A37342TIX1

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-A37342TIX1

Role

alias

Source

HERB_v2

Preferred

Name

isoorientin 7-olate

Role

alias

Source

TCMBank

Preferred

Name

isoorientin 7-olate

Role

alias

Source

SymMap_v2

Preferred

Name

isoorientin anion

Role

alias

Source

TCMBank

Preferred

Name

isoorientin anion

Role

alias

Source

SymMap_v2

Preferred

Name

isoorientin(1-)

Role

alias

Source

SymMap_v2

Preferred

Name

isoorientin(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

Name

luteolin 6-C-beta-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

葫芦巴

Role

TCM_name

Source

TCMBank

Preferred

Name

Trigonella foenum-graecum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

HomoorientinIsoorientinLuteolin-6-C-Glucoside南烛子紫花地丁胡枝子;胡卢巴;荞麦秸;荭草;獐牙菜;亚麻;酸角HU ZHI ZI;HU LU BA;QIAO MAI JIE;HONG CAO;ZHANG YA CAI;YA MA;NAN ZHU ZI;SUAN JIAONAN ZHU ZHIOriental Blueberry FruitShrub Lespedeza ;Common Fenugreek;Common Buckwheat Stem;Prince's-feather ;FaIse Chinese Swertia ;Common Fiax;Tamarind FruitViola yedoensis(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol2-(3,4-Dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone4261-42-14H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-6-Glc-luteolin6C-hexosyl luteolinAIDS-026707C01821CHEBI:17965CHEBI:58333LMPK12110469LespecapitiosideLuteolin 6-C-glucosideNCGC00163566-01SCHEMBL1706772UNII-A37342TIX1isoorientin 7-olateisoorientin anionisoorientin(1-)2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalluteolin 6-C-beta-glucopyranoside葫芦巴Trigonella foenum-graecum13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

4261-42-1

Hit

C0153

Herb

HBIN029503HBIN029504HBIN031002HBIN033818

Npass

NPC48700NPC53545NPC53558

Tcmid

231342511632532367809615

Tcmsp

MOL000498MOL011109

Sym Map

SMIT00054SMIT02421SMIT15778SMIT25142

Tcm Id

201062301333823693

Pub Chem

114776498522985382105

Tcmbank

TCMBANKIN006358TCMBANKIN037499TCMBANKIN046408TCMBANKIN051338TCMBANKIN015612

Etcm Ingredient

HomoorientinIsoorientinLuteolin-6-C-glucosideluteolin 6-C-beta-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-16A036369A2EITX-INGREDIENT-4041177AB14CITX-INGREDIENT-4930CB6DB4E9ITX-INGREDIENT-B96F22F02D8BITX-INGREDIENT-E9647921A156ITX-INGREDIENT-F55D4C001B8BITX-INGREDIENT-5C31D7616D43ITX-INGREDIENT-B80272431B68

Attributes

Merged source attributes and domain-specific metadata.

4.17922

1.67504

1.77395

Bic

0.77018

Cic

0.82077

Phi

5.95819

Sic

0.83584

Log D

-0.901

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.224

Chi 0

23.3171

Chi 1

15.1331

Chi 2

14.3686

In Ch I

InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1

Mol Wt

448.3800000000001

Pmi X

195.575203.594

Energy

40.3440.78

Sc 3 C

Sc 3 P

Smiles

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])C4C(C(C(C(O4)CO)O)O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(c2c(O[H])c([H])c(OC(c3c([H])c([H])c(O[H])c(O[H])c3[H])=C([H])C4=O)c4c2O[H])[C@]([H])(O[H])[C@@]1([H])O[H]c12c(OC(c3c([H])c([H])c(O[H])c(O[H])c3[H])=C([H])C1=O)c([H])c(O[H])c([C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)c2O[H]

Zagreb

176

37 Flag

Chi 3 C

2.73758

Chi 3 P

13.004

Chi V 0

16.2831

Chi V 1

9.49201

Chi V 2

7.45899

C Count

Kappa 1

25.1037

Kappa 2

9.93236

Kappa 3

4.63999

Mol Log P

-0.2026999999999988

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

106.941

Chi 3 Ch

Dipole X

0.395280.94047

Dipole Y

2.18522.21998

Dipole Z

-0.30330.28794

Iac Mean

1.53253

In Ch Ikey

ODBRNZZJSYPIDI-VJXVFPJBSA-N

Is Chiral

Ob Score

23.2953907723.295391

Suppress

Tcm Name

南烛子紫花地丁胡枝子;胡卢巴;荞麦秸;荭草;獐牙菜;亚麻;酸角

Chi V 3 C

1.06679

Chi V 3 P

5.44731

Es Sum D O

12.764

Es Sum T N

E Adj Equ

520.358

E Adj Mag

713.16

Hba Count

Hbd Count

Iac Total

79.6919

Jurs Rasa

0.433240.43484

Jurs Rncg

0.09718

Jurs Rncs

4.165354.22783

Jurs Rpcg

0.12452

Jurs Rpcs

0.87222

Jurs Rpsa

0.565150.56675

Jurs Sasa

608.196609.883

Jurs Tasa

264.23264.471

Jurs Tpsa

343.725345.653

Num Atoms

Num Bonds

Num Rings

Shadow Xy

117.048117.297

Shadow Xz

59.415460.3474

Shadow Yz

29.324130.731

Shadow Nu

4.456534.5344

Tcm Name2

HU ZHI ZI;HU LU BA;QIAO MAI JIE;HONG CAO;ZHANG YA CAI;YA MA;NAN ZHU ZI;SUAN JIAONAN ZHU ZHI

V Adj Equ

368.406

V Adj Mag

429.05

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/紫花地丁/structure/isoorientin.mol2/TCM_database/2003_3d_all/4479.mol2/TCM_database/2007_3d_all/09616.mol2

Reference

66, 1521, 2508, 3533, 4727

Chi V 3 Ch

Dipole Mag

2.273212.39824

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

80.002

Es Sum Ss O

10.959

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

22.6371

Kappa 2 Am

8.42256

Kappa 3 Am

3.79693

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

4.713

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-3.047

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.015

Es Sum Dss C

-0.769

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-237.45-238.178

Jurs Dpsa 3

140.955141.685

Jurs Fnsa 1

0.694660.6958

Jurs Fnsa 2

-2.81295-2.81756

Jurs Fnsa 3

-0.20972-0.21006

Jurs Fpsa 1

0.304190.30533

Jurs Fpsa 2

0.472180.47395

Jurs Fpsa 3

0.022040.02225

Jurs Pnsa 1

423.187423.666

Jurs Pnsa 2

-1713.63-1715.57

Jurs Pnsa 3

-127.545-128.111

Jurs Ppsa 1

185.009186.217

Jurs Ppsa 3

13.4113.5739

Jurs Wnsa 1

257.381258.387

Jurs Wnsa 2

-1042.22-1046.3

Jurs Wnsa 3

-77.5723-78.1328

Jurs Wpsa 1

112.522113.57

Jurs Wpsa 3

8.155928.27852

Num Pi Bonds

Tcm Name En

Oriental Blueberry FruitShrub Lespedeza ;Common Fenugreek;Common Buckwheat Stem;Prince's-feather ;FaIse Chinese Swertia ;Common Fiax;Tamarind Fruit Viola yedoensis

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

201.684

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

-0.721

Es Sum Ss Nh2

Es Sum Sss Ch

-8.087

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.223

Admet Ext Ppb

-9.40361

Drug Likeness

0.247

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

4.029944.05903

Shadow Xyfrac

0.629490.65606

Shadow Xzfrac

0.716020.72492

Shadow Yzfrac

0.736540.74371

Strain Energy

37.1837.75

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

448.101

Molecular Sasa

600.24

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.26119.3975

Shadow Ylength

9.21719.65365

Shadow Zlength

4.277844.32197

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

Molecular Savol

533.128

Molecule Weight

448.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.232841

Admet Solubility

-3.224

Canonical Smiles

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

Herb Alias Names

Isoorientin4261-42-1Luteolin-6-C-glucosideiso-orientinLespecapitiosideCHEBI:179656-Glc-luteolinLuteolin 6-C-glucosideUNII-A37342TIX1

Minimized Energy

2.593.6

Molecular Weight

448.100

Molecular Volume

320.7321.04

Molecular Weight

447.4 g/mol448.377448.4 g/mol

Molecule Formula

C21H20O11

Num Macro Chains

Molecular Formula

C21H20O11

Molecular Formula

C21H19O11-C21H20O11

Molecular Formula

C21H20O11

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

339.564

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.314

Admet Ext Hepatotoxic

-1.63484

Admet Unknown Alog P98

Molecular Surface Area

400.53

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

197.36

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.565

Admet Ext Ppb Applicability#Md

13.8773

Fda Maximum Daily Dose (Fdamdd)

0.0160.019

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.2747

Admet Ext Ppb Applicability#Mdpvalue

0.000181

Molecular Fractional Polar Surface Area

0.492

Admet Ext Hepatotoxic Applicability#Md

11.1564

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1.3e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.003725

Quantitative Estimate Of Drug Likeness（Qed）

0.247