IngredientID 14333

Octacosanol

C21H21ClO11

Relationship Network

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

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Trial: 1Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 1Reference: 1Target: 12Links: 28

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14333
Core Entity Id: 19098
Source Entity Count: 1
Preferred Name: Octacosanol
Name En
Pubchem Id: 12303220
Smiles Canonical: C([H])([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])( [H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Molecular Formula: C21H21ClO11
Molecular Weight: 410.7710
Inchikey: CNNRPFQICPFDPO-UHFFFAOYSA-N
Inchi: InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1
Isomeric Smiles: C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O.[Cl-]
Cas Id: 557-61-9
Ob Score: 1.7887
Mol Logp: -2.6140
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 26
Drug Likeness: 0.1410
Polar Surface Area: 127.3400
Molecular Volume: 194.1300
Alogp: -2.7820

Names

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

Name

Chrysanthemin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyanidin 3-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyanidin 3-O-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyanidine-3-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Chrysanthemin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Chrysanthemin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chrysanthemin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chrysanthemin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chrysanthemin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyanidin 3-O-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyanidin 3-O-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cyanidin-3-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyanidin-3-O-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyanidin-3-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyanidin-3-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyanidin-3-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyanidin-3-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyanidin-3-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyanidine-3-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyanidine-3-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyanidine-3-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Octacosanol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Octacosanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Octacosanol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

cyanidin-3-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

cyanidine-3-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

octacosanol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

土鳖虫

Role

TCM_name

Source

TCMBank

Preferred

Name

桑叶

Role

TCM_name

Source

TCMBank

Preferred

Name

毛薯

Role

TCM_name

Source

TCMBank

Preferred

Name

白饭豆

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI FAN DOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Eupolyphaga sinensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

MAO SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Eupolyphaga sinensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Kidney Bean

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Morus alba

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Winged Yam

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-Octacosanol

Role

alias

Source

itcmdb_public

Preferred

Name

1-Octacosanol

Role

alias

Source

HERB_v2

Preferred

Name

557-61-9

Role

alias

Source

itcmdb_public

Preferred

Name

557-61-9

Role

alias

Source

HERB_v2

Preferred

Name

7084-24-4

Role

alias

Source

HERB_v2

Preferred

Name

7084-24-4

Role

alias

Source

itcmdb_public

Preferred

Name

Asterin

Role

alias

Source

HERB_v2

Preferred

Name

Asterin

Role

alias

Source

itcmdb_public

Preferred

Name

Chrysanthemin

Role

alias

Source

SymMap_v2

Preferred

Name

Chrysanthemin

Role

alias

Source

TCMBank

Preferred

Name

Chrysontemin

Role

alias

Source

itcmdb_public

Preferred

Name

Chrysontemin

Role

alias

Source

HERB_v2

Preferred

Name

Cluytyl alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

Cluytyl alcohol

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin 3-O-glucoside

Role

alias

Source

SymMap_v2

Preferred

Name

Cyanidin 3-O-glucoside

Role

alias

Source

TCMBank

Preferred

Name

Cyanidin 3-monoglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidin 3-monoglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin-3-glucoside chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidin-3-glucoside chloride

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidine 3-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidine 3-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidol 3-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidol 3-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Glucocyanidin

Role

alias

Source

itcmdb_public

Preferred

Name

Glucocyanidin

Role

alias

Source

HERB_v2

Preferred

Name

Kuromanin chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Kuromanin chloride

Role

alias

Source

HERB_v2

Preferred

Name

Kuromanine

Role

alias

Source

itcmdb_public

Preferred

Name

Kuromanine

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12010110

Role

alias

Source

SymMap_v2

Preferred

Name

LMPK12010110

Role

alias

Source

TCMBank

Preferred

Name

Montanyl alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

Montanyl alcohol

Role

alias

Source

HERB_v2

Preferred

Name

OCTACOSANOL-1

Role

alias

Source

itcmdb_public

Preferred

Name

OCTACOSANOL-1

Role

alias

Source

HERB_v2

Preferred

Name

Octacosan-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Octacosan-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

Octacosyl alcohol

Role

alias

Source

HERB_v2

Preferred

Name

Octacosyl alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

Octanosol

Role

alias

Source

HERB_v2

Preferred

Name

Octanosol

Role

alias

Source

itcmdb_public

Preferred

Name

cyanidin 3-glucoside

Role

alias

Source

TCMBank

Preferred

Name

n-Octacosanol

Role

alias

Source

HERB_v2

Preferred

Name

n-Octacosanol

Role

alias

Source

itcmdb_public

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

3.活血疗伤药(9-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating trauma-curing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

ChrysantheminCyanidin 3-GlucosideCyanidin 3-O-GlucosideCyanidine-3-GlucosideCyanidin-3-GlucosideCyanidin-3-O-glucoside土鳖虫桑叶毛薯白饭豆BAI FAN DOUEupolyphaga sinensisMAO SHUKidney BeanMorus albaWinged Yam1-Octacosanol557-61-97084-24-4AsterinChrysonteminCluytyl alcoholCyanidin 3-monoglucosideCyanidin-3-glucoside chlorideCyanidine 3-glucosideCyanidol 3-glucosideGlucocyanidinKuromanin chlorideKuromanineLMPK12010110Montanyl alcoholOCTACOSANOL-1Octacosan-1-olOctacosyl alcoholOctanosoln-Octacosanol1.解表药(28-28)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalexterior-releasing medicinal2.发散风热药(12-12)3.活血疗伤药(9-9)blood-activating trauma-curing medicinalwind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

557-61-9

Herb

HBIN020429HBIN022046HBIN022060HBIN022061HBIN022070HBIN022074HBIN037724

Npass

NPC164614NPC168579NPC185538NPC257090NPC77916

Tcmid

15925240112409324470263503084631738335153373835943691738933

Tcmsp

MOL000598MOL004799MOL008549

Sym Map

SMIT00576SMIT01977SMIT03156SMIT09821SMIT16963SMIT23199SMIT23201SMIT23204

Tcm Id

197482045153345738

Pub Chem

12303220123032211970814416674425671568406

Tcmbank

TCMBANKIN017262TCMBANKIN029277TCMBANKIN041871TCMBANKIN055411TCMBANKIN055557TCMBANKIN058126

Drug Bank

DB11220

Etcm Ingredient

ChrysantheminCyanidin 3-O-glucosideCyanidin-3-O-glucosideCyanidin-3-glucosidecyanidin 3-glucoside

Itcmdb Generated

ITX-INGREDIENT-285510B612F3ITX-INGREDIENT-2856B1B49735ITX-INGREDIENT-44D15A1CD2A9ITX-INGREDIENT-56031B063DEEITX-INGREDIENT-65D8B3A3ED3AITX-INGREDIENT-6EB09DE6A262ITX-INGREDIENT-70364189B329ITX-INGREDIENT-A3437A60F2BBITX-INGREDIENT-CA7B96C0FA92ITX-INGREDIENT-CD9AED5D675CITX-INGREDIENT-D64070753279

Attributes

Merged source attributes and domain-specific metadata.

2.84912

1.83091

2.02895

Bic

0.64866

Cic

1.3208

Phi

4.21767

Sic

0.68325

Log D

-2.784

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-2.78212

Chi 0

13.121

Chi 1

8.63022

Chi 2

7.48119

In Ch I

InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3

Mol Wt

410.7710000000003484.8410000000001

Pmi X

102.864

Cas Id

557-61-9

Energy

39.08

Sc 3 C

Sc 3 P

Smiles

C([H])([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])( [H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C1([H])=C(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)C(c3c([H])c([H])c(O[H])c(O[H])c3[H])=Oc4c1c(O[H])c([H])c(O[H])c4[H].ClC1([H])=NC([H])=NC([H])([H])N1O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H]C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)Oc1(O[H])c([H])c(O=C(c2c([H])c([H])c(O[H])c(O[H])c2[H])C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=C4[H])c4c(O[H])c1[H]

Zagreb

37 Flag

Chi 3 C

1.1148

Chi 3 P

6.63653

Chi V 0

9.40265

Chi V 1

5.38733

Chi V 2

3.92377

C Count

289

Kappa 1

14.41

Kappa 2

6.43787

Kappa 3

3.32179

Mol Log P

-2.61399999999999810.14119999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2v2

Alog P Mr

56.813

Chi 3 Ch

Dipole X

-3.5229

Dipole Y

-1.26996

Dipole Z

1.99266

Iac Mean

1.78992

In Ch Ikey

CNNRPFQICPFDPO-UHFFFAOYSA-NYTMNONATNXDQJF-UBNZBFALSA-N

Is Chiral

Ob Score

1.7886567261.7886571.78910.69610.696211953.0253.0251713.025171498

Suppress

Tcm Name

土鳖虫桑叶毛薯白饭豆

Chi V 3 C

0.48451

Chi V 3 P

2.65254

Es Sum D O

Es Sum T N

E Adj Equ

214.699

E Adj Mag

296.423

Hba Count

Hbd Count

Iac Total

59.0677

Jurs Rasa

0.40284

Jurs Rncg

0.14267

Jurs Rncs

5.65609

Jurs Rpcg

0.19047

Jurs Rpcs

1.01208

Jurs Rpsa

0.59715

Jurs Sasa

402.337

Jurs Tasa

162.078

Jurs Tpsa

240.259

Num Atoms

Num Bonds

Num Rings

Shadow Xy

66.0786

Shadow Xz

37.6362

Shadow Yz

29.3282

Shadow Nu

2.52033

Tcm Name2

BAI FAN DOUEupolyphaga sinensisMAO SHU

V Adj Equ

168.967

V Adj Mag

199.421

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/桑叶/structure/cyanidine-3-glucoside.mol2/TCM_database/2003_3d_all/1375.mol2/TCM_database/2003_3d_all/1791.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/土鳖虫/Eupolyphaga sinensis/structure/octacosanol.mol2

Reference

6658

Chi V 3 Ch

Dipole Mag

4.24196

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

7.509

Es Sum S Oh

37.805

Es Sum Ss O

10.357

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.3344

Kappa 2 Am

5.69338

Kappa 3 Am

2.85098

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.668

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

1.201

Jurs Dpsa 1

-71.9287

Jurs Dpsa 3

101.17

Jurs Fnsa 1

0.58938

Jurs Fnsa 2

-1.62578

Jurs Fnsa 3

-0.20547

Jurs Fpsa 1

0.41061

Jurs Fpsa 2

0.44574

Jurs Fpsa 3

0.04598

Jurs Pnsa 1

237.133

Jurs Pnsa 2

-654.11

Jurs Pnsa 3

-82.668

Jurs Ppsa 1

165.204

Jurs Ppsa 3

18.5023

Jurs Wnsa 1

95.4071

Jurs Wnsa 2

-263.172

Jurs Wnsa 3

-33.2604

Jurs Wpsa 1

66.4676

Jurs Wpsa 3

7.44413

Num Pi Bonds

Tcm Name En

Eupolyphaga sinensisKidney Bean Morus albaWinged Yam

Level1 Name

1.解表药(28-28)8.活血化瘀药(33-33)

Level2 Name

2.发散风热药(12-12)3.活血疗伤药(9-9)

Admet Psa 2 D

127.121

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

-0.338

Es Sum Ss Nh2

Es Sum Sss Ch

-6.538

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-2.782

Admet Ext Ppb

-17.6414

Drug Likeness

0.1410.143

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

110

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.88522

Shadow Xyfrac

0.64676

Shadow Xzfrac

0.6935

Shadow Yzfrac

0.72348

Strain Energy

16.7

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

261.096

Molecular Sasa

429.401

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.6952

Shadow Ylength

8.73588

Shadow Zlength

4.64033

Level1 Name En

blood-activating and stasis-resolving medicinalexterior-releasing medicinal

Level2 Name En

blood-activating trauma-curing medicinalwind-heat dispersing

Admet Bbb Level

Isomeric Smiles

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O.[Cl-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Molecular Savol

376.467

Molecule Weight

410.86447.45449.42

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.63675

Admet Solubility

1.37

Canonical Smiles

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O.[Cl-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Herb Alias Names

7084-24-4ChrysonteminKuromanineKuromanin chlorideGlucocyanidinCyanidol 3-glucosideCyanidine 3-glucosideAsterinCyanidin 3-monoglucosideCyanidin-3-glucoside chloride

Minimized Energy

22.38

Molecular Weight

449.110484.080

Molecular Volume

194.13345

Molecular Weight

261.232410.76411449.4 g/mol

Molecule Formula

C21H21O11+C9H15N3O6

Num Macro Chains

Molecular Formula

C21H21ClO11C21H21O11+

Molecular Formula

C21H21O11C21H21O11+C21H22ClO11C28H58OC9H15N3O6

Molecular Formula

C21H21ClO11C28H58O

Num Rotatable Bonds

264

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

263

Molecular Polar Sasa

184.225

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

0.086

Admet Ext Hepatotoxic

-5.63596

Admet Unknown Alog P98

Molecular Surface Area

254.24

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

127.3420

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.429

Admet Ext Ppb Applicability#Md

13.1363

Fda Maximum Daily Dose (Fdamdd)

0.0150.0180.0320.042

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.0914

Admet Ext Ppb Applicability#Mdpvalue

0.003483

Molecular Fractional Polar Surface Area

0.5

Admet Ext Hepatotoxic Applicability#Md

8.57132

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000245

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.671786

Quantitative Estimate Of Drug Likeness（Qed）

0.203