IngredientID 21265

Hepanal

C15H24

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: 21265
Core Entity Id: 26823
Source Entity Count: 1
Preferred Name: Hepanal
Name En
Pubchem Id: 15560276
Smiles Canonical: CCCCCCC=O
Molecular Formula: C15H24
Molecular Weight: 114.1880
Inchikey: FHNINJWBTRXEBC-UHFFFAOYSA-N
Inchi: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1
Isomeric Smiles: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O
Cas Id: 85-86-9
Ob Score: 19.5880
Mol Logp: 2.1557
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 0
Drug Likeness: 0.3820
Polar Surface Area: 0.0000
Molecular Volume: 112.5000
Alogp: 2.3090

Names

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

Name

Sudan Iii

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-alpha-gurjunene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Alpha-Gurjunene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-gurjunene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-gurjunene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hepanal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hepanal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hepanal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Heptanal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Heptanal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Heptanal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

N-Heptanal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

N-heptanal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

N-heptanal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sudan III

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sudan III

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sudan Iii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sudan iii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sudan iii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

WLN: VH6

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Wln: Vh6

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

alpha-gurjunene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

heptanal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

川芎

Role

TCM_name

Source

TCMBank

Preferred

Name

胡荽

Role

TCM_name

Source

TCMBank

Preferred

Name

香附

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUAN XIONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Coriandrum sativum L.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

XIANH FU

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-.alpha.-Gurjunene

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-alpha-Gurjunene

Role

alias

Source

HERB_v2

Preferred

Name

(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa(e)azulene

Role

alias

Source

itcmdb_public

Preferred

Name

(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene

Role

alias

Source

HERB_v2

Preferred

Name

1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa(e)azulene

Role

alias

Source

itcmdb_public

Preferred

Name

1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa(e)azulene

Role

alias

Source

HERB_v2

Preferred

Name

111-71-7

Role

alias

Source

itcmdb_public

Preferred

Name

111-71-7

Role

alias

Source

HERB_v2

Preferred

Name

489-40-7

Role

alias

Source

itcmdb_public

Preferred

Name

489-40-7

Role

alias

Source

HERB_v2

Preferred

Name

85-86-9

Role

alias

Source

itcmdb_public

Preferred

Name

85-86-9

Role

alias

Source

HERB_v2

Preferred

Name

C.I. Solvent Red 23

Role

alias

Source

HERB_v2

Preferred

Name

C.I. Solvent Red 23

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:61699

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:61699

Role

alias

Source

itcmdb_public

Preferred

Name

Cerasin Red

Role

alias

Source

itcmdb_public

Preferred

Name

Cerasin Red

Role

alias

Source

HERB_v2

Preferred

Name

Cerasinrot

Role

alias

Source

itcmdb_public

Preferred

Name

Cerasinrot

Role

alias

Source

HERB_v2

Preferred

Name

Enanthal

Role

alias

Source

HERB_v2

Preferred

Name

Enanthal

Role

alias

Source

itcmdb_public

Preferred

Name

Enanthaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Enanthaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Fettrot

Role

alias

Source

HERB_v2

Preferred

Name

Fettrot

Role

alias

Source

itcmdb_public

Preferred

Name

Fettscharlach

Role

alias

Source

itcmdb_public

Preferred

Name

Fettscharlach

Role

alias

Source

HERB_v2

Preferred

Name

Gurjunene-alpha

Role

alias

Source

itcmdb_public

Preferred

Name

Gurjunene-alpha

Role

alias

Source

HERB_v2

Preferred

Name

Heptaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Heptaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Heptanal

Role

alias

Source

itcmdb_public

Preferred

Name

Heptanal

Role

alias

Source

HERB_v2

Preferred

Name

Heptanaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Heptanaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Heptyl aldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Heptyl aldehyde

Role

alias

Source

HERB_v2

Preferred

Name

N-HEPTANAL

Role

alias

Source

HERB_v2

Preferred

Name

N-HEPTANAL

Role

alias

Source

itcmdb_public

Preferred

Name

Oenanthaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Oenanthaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Solvent red 23

Role

alias

Source

itcmdb_public

Preferred

Name

Solvent red 23

Role

alias

Source

HERB_v2

Preferred

Name

Sudan Red III

Role

alias

Source

itcmdb_public

Preferred

Name

Sudan Red III

Role

alias

Source

HERB_v2

Preferred

Name

Toney Red

Role

alias

Source

HERB_v2

Preferred

Name

Toney Red

Role

alias

Source

itcmdb_public

Preferred

Name

n-Heptaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

n-Heptaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

5.理气药(22-22)

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

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

1.活血止痛药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating analgesic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Sudan Iii(-)-alpha-gurjuneneAlpha-GurjuneneHeptanalN-HeptanalWLN: VH6川芎胡荽香附CHUAN XIONGCoriandrum sativum L.XIANH FU(-)-.alpha.-Gurjunene(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa(e)azulene(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa(e)azulene111-71-7489-40-785-86-9C.I. Solvent Red 23CHEBI:61699Cerasin RedCerasinrotEnanthalEnanthaldehydeFettrotFettscharlachGurjunene-alphaHeptaldehydeHeptanaldehydeHeptyl aldehydeOenanthaldehydeSolvent red 23Sudan Red IIIToney Redn-Heptaldehyde1.解表药(28-28)5.理气药(22-22)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalexterior-releasing medicinalqi-regulating medicinal1.发散风寒药(16-16)1.活血止痛药(7-7)blood-activating analgesic medicinalwind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

111-71-785-86-9

Herb

HBIN015535HBIN029055HBIN029095HBIN036873HBIN045091HBIN048366

Npass

NPC193258NPC32279NPC74765NPC76817

Tcmid

23641238742495333651342119406

Tcmsp

MOL000705MOL000935MOL001178MOL001389MOL003574MOL004561

Sym Map

SMIT00455SMIT01924SMIT02358SMIT03246SMIT03428SMIT03637SMIT06458SMIT15727

Tcm Id

46306915

Pub Chem

1556027657369711623318130

Tcmbank

TCMBANKIN009428TCMBANKIN017359TCMBANKIN053253TCMBANKIN053722TCMBANKIN057741TCMBANKIN060575TCMBANKIN060918

Etcm Ingredient

(-)-alpha-gurjuneneSudan IIIalpha-gurjunene

Itcmdb Generated

ITX-INGREDIENT-16CD914815EBITX-INGREDIENT-2B9BC12A5EAFITX-INGREDIENT-37E06B6DC8F2ITX-INGREDIENT-6B7510AF8FBEITX-INGREDIENT-82EDEFA3401EITX-INGREDIENT-BD746E22AB2BITX-INGREDIENT-CCEE0A7E9E88ITX-INGREDIENT-F383A735C37BITX-INGREDIENT-F8F407ECDF88

Attributes

Merged source attributes and domain-specific metadata.

2.405633.13957

1.99612.57906

1.99612.62843

Bic

0.75290.80187

Cic

0.594360.76731

Phi

1.918586.39486

Sic

0.801870.80359

Log D

2.3094.363

Sc 0

158

Sc 1

177

Sc 2

286

Type

Other ingredients

Alog P

2.3094.363

Chi 0

10.79256.24264

Chi 1

3.914217.03171

Chi 2

2.414217.30411

In Ch I

InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27HInChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

Mol Wt

114.188204.3569999999999352.3970000000001

Pmi X

2.79152.7921190.661691.898

Energy

0.6991.6394.35

Sc 3 C

010

Sc 3 P

395

Smiles

C([H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=OC1([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])C3=C1C([H])([H])[H]C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)OCC1CCC2C(C2(C)C)C3=C(CCC13)CCCCCCCC=O[C@]12([H])C(=C(C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]3([H])[C@]([H])(C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H]

Zagreb

2690

37 Flag

Chi 3 C

01.84335

Chi 3 P

1.45716.15786

Chi V 0

10.63785.52113

Chi V 1

3.351056.72701

Chi V 2

2.0166.841

C Count

157

Kappa 1

10.1738

Kappa 2

3.017857

Kappa 3

1.325447.19999

Mol Log P

2.15574.4150000000000047.376200000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

34.74965.501

Chi 3 Ch

00.16666

Dipole X

-0.00001-1e-051.793671.79376

Dipole Y

-0.00001-0.36918-0.36956-1e-05

Dipole Z

-0.00001-0.0006400.00058

Iac Mean

0.961231.14332

In Ch Ikey

FHNINJWBTRXEBC-UHFFFAOYSA-NFXHGMKSSBGDXIY-UHFFFAOYSA-NSPCXZDDGSGTVAW-XIDUGBJDSA-N

Is Chiral

Ob Score

19.587995719.58799653.83353.8331756753.83317679.7351838679.73518386;19.587995784.0659257784.06592684.066

Suppress

Tcm Name

宽叶羌活川芎胡荽香附

Admet Bbb

0.2861.195

Chi V 3 C

01.72553

Chi V 3 P

1.175525.56138

Es Sum D O

09.768

Es Sum T N

E Adj Equ

204.98639.3515

E Adj Mag

325.21243.0196

Hba Count

Hbd Count

Iac Total

25.15337.4882

Jurs Rasa

0.821680.821961

Jurs Rncg

0.112450.52483

Jurs Rncs

0.298760.4345728.0044

Jurs Rpcg

00.97547

Jurs Rpcs

033.2199

Jurs Rpsa

00.178030.17831

Jurs Sasa

299.232299.716367.844374.366

Jurs Tasa

245.874246.357367.844374.366

Jurs Tpsa

053.3588

Num Atoms

158

Num Bonds

177

Num Rings

Shadow Xy

38.978438.980353.425657.1147

Shadow Xz

32.930532.931536.55338.9624

Shadow Yz

10.81510.851934.669537.0504

Shadow Nu

1.480381.64713.487833.48786

Tcm Name2

KUAN YE QIANG HUO

V Adj Equ

137.83848.5042

V Adj Mag

172.97453.303

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/heptanal.mol2/TCM_database/2003_3d_all/3785.mol2/TCM_database/5.理气药(22-22)/香附/structure/alpha-gurjunene.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/(-)-alpha-Gurjunene.mol2

Reference

2, 660, 1521

Chi V 3 Ch

00.16666

Dipole Mag

01.83135

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

7.679.93024

Kappa 2 Am

2.898096.67

Kappa 3 Am

1.261836.88413

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

00.995

Es Sum Dss C

03.67

Es Sum S Ch3

2.1679.876

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-171.224-171.707-367.844-374.366

Jurs Dpsa 3

17.53418.2330.791130.8153

Jurs Fnsa 1

0.78610.786441

Jurs Fnsa 2

-0.45439-0.45459-0.65287

Jurs Fnsa 3

-0.04767-0.0487-0.08894-0.089

Jurs Fpsa 1

00.213550.21389

Jurs Fpsa 2

00.026160.0262

Jurs Fpsa 3

00.013870.0139

Jurs Pnsa 1

235.228235.711367.844374.366

Jurs Pnsa 2

-135.967-136.247-240.154-244.411

Jurs Pnsa 3

-17.534-18.23-26.6314-26.6556

Jurs Ppsa 1

064.0044

Jurs Ppsa 3

04.15969

Jurs Wnsa 1

135.31140.1570.387970.6463

Jurs Wnsa 2

-40.6858-40.8352-88.3392-91.4991

Jurs Wnsa 3

-6.44979-6.82468-7.96898-7.9891

Jurs Wpsa 1

019.152219.1831

Jurs Wpsa 3

01.244711.24672

Num Pi Bonds

Tcm Name En

CHUAN XIONGCoriandrum sativum L.Forbes NotopterygiumXIANH FU

Level1 Name

1.解表药(28-28)5.理气药(22-22)8.活血化瘀药(33-33)

Level2 Name

1.发散风寒药(16-16)1.活血止痛药(7-7)

Admet Psa 2 D

017.3

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

5.5685.822

Es Sum Ss Nh2

Es Sum Sss Ch

03.907

Es Sum Sss Nh

Es Sum Ssss C

00.638

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.3094.363

Admet Ext Ppb

-2.013641.4619

Drug Likeness

0.3820.3950.513

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

015

Num Fragments

Num Hydrogens

1424

Num Ring Bonds

013

Organic Count

158

Rad Of Gyration

1.750131.830792.795622.79563

Shadow Xyfrac

0.623720.653420.7413

Shadow Xzfrac

0.638770.672870.81666

Shadow Yzfrac

0.623610.670830.717390.7198

Strain Energy

1.15.226.29

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

114.104204.188

Molecular Sasa

320.053385.907

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.859211.85939.258559.7084

Shadow Ylength

4.43374.433968.830979.43207

Shadow Zlength

3.400143.40025.894226.25417

Level1 Name En

blood-activating and stasis-resolving medicinalexterior-releasing medicinalqi-regulating medicinal

Level2 Name En

blood-activating analgesic medicinalwind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)OCCCCCCC=OC[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CC[C@H]13)C

Molecular Savol

275.571326.318

Molecule Weight

114.21204.39352.42

Num Atom Classes

148

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.524048-1.09127

Admet Solubility

-1.991-5.585

Canonical Smiles

C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)OCC1CCC2C(C2(C)C)C3=C(CCC13)CCCCCCCC=O

Herb Alias Names

(-)-alpha-Gurjunene489-40-7CHEBI:61699(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene(-)-.alpha.-GurjuneneGurjunene-alpha1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa(e)azulene1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa(e)azulene

Minimized Energy

-0.4186.4188.06

Molecular Weight

204.190352.130

Molecular Volume

112.5112.84201.34203.39

Molecular Weight

114.185114.19204.35 g/mol204.351352.39

Molecule Formula

C7H14O

Num Macro Chains

Molecular Formula

C15H24C22H16N4O

Molecular Formula

C15H24C22H16N4OC7H14O

Molecular Formula

C15H24C22H16N4OC7H14O

Num Rotatable Bonds

045

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

158

Num Explicit Bonds

177

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

043.4905

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.183-3.701

Admet Ext Hepatotoxic

-10.1831-3.71963

Admet Unknown Alog P98

Molecular Surface Area

152.37234.07

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

017.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

00.135

Admet Ext Ppb Applicability#Md

8.247118.91138

Fda Maximum Daily Dose (Fdamdd)

0.1250.3380.525

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.74829.65542

Admet Ext Ppb Applicability#Mdpvalue

0.9978110.999938

Molecular Fractional Polar Surface Area

00.112

Admet Ext Hepatotoxic Applicability#Md

7.857748.55948

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000550.187578

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.6773620.919401

Quantitative Estimate Of Drug Likeness（Qed）

0.3820.513