IngredientID 14777

(-)-citronellal

C10H18O

Relationship Network

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

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Herb: 12Ingredient: 1Target: 1Links: 13

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14777
Core Entity Id: 19589
Source Entity Count: 1
Preferred Name: (-)-citronellal
Name En
Pubchem Id: 443157
Smiles Canonical: CC(C)=CCC[C@H](C)CC=O
Molecular Formula: C10H18O
Molecular Weight: 154.2530
Inchikey: NEHNMFOYXAPHSD-JTQLQIEISA-N
Inchi: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
Isomeric Smiles: C[C@@H](CCC=C(C)C)CC=O
Cas Id: 1478991
Ob Score: 29.5842
Mol Logp: 2.9579
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4390
Polar Surface Area: 17.0700
Molecular Volume: 153.6600
Alogp: 3.0180

Names

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

Name

(-)-citronellal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(-)-citronellal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Citronellal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

α-Citronellal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

α-Citronellal

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

香蜂花;精香茅;密花香茅;橘皮(陈皮);澄茄子;黎檬;柠檬桉叶;文特香茅;孔石莼;辐射松;柠檬;香茅;石腊红;橘皮

Role

TCM_name

Source

TCMBank

Preferred

Name

Citrus medica L

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG FENG HUA;JING XIANG MAO;MI HUA XIANG MAO;JU PI;CHENG QIE ZI;LI MENG;NING MENG AN YE;WEN TE XIANG MAO;KONG SHI CHUN;FU SHE SONG;NING MENG;XIANG MAO;SHI LA HONG;JU PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bee Balm;Citronella-grass;DensefIower Lemongrass*;Tangerine Pericarp;Mountain Spicy Tree;Lemonlike Citrus;Lemon Eucalyptus Leaf;Winter Lemongrass* ;Pertusate Ulva Frond;Montery Pine;Lemon;Lemongrass;Fish PeIargonium ;Tangerine Pericarp

Role

TCM_name_en

Source

TCMBank

Preferred

Name

XIANG YUAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

()-Citronellal

Role

alias

Source

TCMBank

Preferred

Name

(3R)-(+)-citronellal

Role

alias

Source

TCMBank

Preferred

Name

(3R)-3,7-Dimethyl-6-octenal

Role

alias

Source

TCMBank

Preferred

Name

(3R)-3,7-Dimethyloct-6-enal (6-Octenal,3,7-dimethyl-,(3R)-)

Role

alias

Source

TCMBank

Preferred

Name

(3R)-3,7-dimethyloct-6-enal

Role

alias

Source

TCMBank

Preferred

Name

(3S)-(-)-Citronellal

Role

alias

Source

HERB_v2

Preferred

Name

(3S)-(-)-Citronellal

Role

alias

Source

itcmdb_public

Preferred

Name

(3S)-3,7-dimethyl-6-octenal

Role

alias

Source

itcmdb_public

Preferred

Name

(3S)-3,7-dimethyl-6-octenal

Role

alias

Source

TCMBank

Preferred

Name

(3S)-3,7-dimethyl-6-octenal

Role

alias

Source

HERB_v2

Preferred

Name

(3S)-3,7-dimethyloct-6-enal

Role

alias

Source

itcmdb_public

Preferred

Name

(3S)-3,7-dimethyloct-6-enal

Role

alias

Source

HERB_v2

Preferred

Name

(3S)-3,7-dimethyloct-6-enal

Role

alias

Source

TCMBank

Preferred

Name

(R)-(+)-3,7-Dimethyl-6-octenal

Role

alias

Source

TCMBank

Preferred

Name

(R)-(+)-Citronellal

Role

alias

Source

TCMBank

Preferred

Name

(R)-(+)-Citronellal,technical grade,90%

Role

alias

Source

TCMBank

Preferred

Name

(R)-3,7-Dimethyloct-6-enal

Role

alias

Source

TCMBank

Preferred

Name

(S)-(-)-3,7-Dimethyl-6-octenal

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-(-)-Citronellal

Role

alias

Source

HERB_v2

Preferred

Name

(S)-3,7-Dimethyl-6-octenal

Role

alias

Source

HERB_v2

Preferred

Name

(S)-3,7-Dimethyloct-6-enal

Role

alias

Source

HERB_v2

Preferred

Name

(S)-3,7-Dimethyloct-6-enal

Role

alias

Source

TCMBank

Preferred

Name

(S)-3,7-Dimethyloct-6-enal

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-3,7-dimethyl-6-octenal

Role

alias

Source

TCMBank

Preferred

Name

(S)-citronellal

Role

alias

Source

itcmdb_public

Preferred

Name

106-23-0

Role

alias

Source

TCMBank

Preferred

Name

2385-77-5

Role

alias

Source

TCMBank

Preferred

Name

27468_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dimethyl-(3R)-6-Octenal

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dimethyl-(3S)-6-Octenal

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dimethyl-(S)-6-Octenal

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dimethyl-6-octenal,(3R)-

Role

alias

Source

TCMBank

Preferred

Name

343641_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

373753_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

5949-05-3

Role

alias

Source

TCMBank

Preferred

Name

5949-05-3

Role

alias

Source

itcmdb_public

Preferred

Name

5949-05-3

Role

alias

Source

HERB_v2

Preferred

Name

6-Octenal,3,7-dimethyl-,(3R)-

Role

alias

Source

TCMBank

Preferred

Name

6-Octenal,3,7-dimethyl-,(theta)-

Role

alias

Source

TCMBank

Preferred

Name

6-octenal,3,7-dimethyl-,(r)-

Role

alias

Source

TCMBank

Preferred

Name

7-dimethyl-(theta)-6-octena

Role

alias

Source

TCMBank

Preferred

Name

951036-03-6

Role

alias

Source

TCMBank

Preferred

Name

A801397

Role

alias

Source

TCMBank

Preferred

Name

AC1L2OQO

Role

alias

Source

TCMBank

Preferred

Name

AC1Q29GL

Role

alias

Source

TCMBank

Preferred

Name

AC1Q29GM

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6PO2

Role

alias

Source

TCMBank

Preferred

Name

AKOS025311453

Role

alias

Source

TCMBank

Preferred

Name

C09848

Role

alias

Source

TCMBank

Preferred

Name

C11384

Role

alias

Source

TCMBank

Preferred

Name

CCG-214393

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:299

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:368

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1081721

Role

alias

Source

TCMBank

Preferred

Name

CJ-24100

Role

alias

Source

TCMBank

Preferred

Name

CTK8F2012

Role

alias

Source

TCMBank

Preferred

Name

Citronella Java Oil

Role

alias

Source

TCMBank

Preferred

Name

Citronellol 96%

Role

alias

Source

TCMBank

Preferred

Name

DTXSID6044482

Role

alias

Source

TCMBank

Preferred

Name

EC 219-194-5

Role

alias

Source

TCMBank

Preferred

Name

EINECS 219-194-5

Role

alias

Source

TCMBank

Preferred

Name

FT-0604386

Role

alias

Source

TCMBank

Preferred

Name

FT-0699573

Role

alias

Source

TCMBank

Preferred

Name

L-(-)-Citronellal

Role

alias

Source

TCMBank

Preferred

Name

LMPR01020055

Role

alias

Source

TCMBank

Preferred

Name

LMPR01020075

Role

alias

Source

TCMBank

Preferred

Name

LMPR0102010007

Role

alias

Source

TCMBank

Preferred

Name

MFCD00067089

Role

alias

Source

TCMBank

Preferred

Name

NEHNMFOYXAPHSD-SNVBAGLBSA-N

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL457495

Role

alias

Source

TCMBank

Preferred

Name

UNII-QB99VZZ7GZ component NEHNMFOYXAPHSD-SNVBAGLBSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZINC01531600

Role

alias

Source

TCMBank

Preferred

Name

ZINC01532245

Role

alias

Source

TCMBank

Preferred

Name

ZINC1531600

Role

alias

Source

TCMBank

Preferred

Name

d-citronellal

Role

alias

Source

TCMBank

Preferred

Name

nchembio882-comp8

Role

alias

Source

TCMBank

Preferred

Name

s-(-)-citronellal

Role

alias

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

花椒;陈皮;肉豆蔻;茵陈

Role

TCM_name

Source

TCMBank

Preferred

Name

Zanthoxylum schinifolium;Zanthoxylum bungeanum;Artemisia scoparia

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pricklyash peel;Pericarpium Citri Reticulatae;Myristica fragrans;Virgate wormwood herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17.温里药(11-13);5.理气药(22-22);14.收涩药(17-17);4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal;qi-regulating medicinal;dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8);3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal;water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Citronellalα-Citronellal香橼香蜂花;精香茅;密花香茅;橘皮(陈皮);澄茄子;黎檬;柠檬桉叶;文特香茅;孔石莼;辐射松;柠檬;香茅;石腊红;橘皮Citrus medica LXIANG FENG HUA;JING XIANG MAO;MI HUA XIANG MAO;JU PI;CHENG QIE ZI;LI MENG;NING MENG AN YE;WEN TE XIANG MAO;KONG SHI CHUN;FU SHE SONG;NING MENG;XIANG MAO;SHI LA HONG;JU PIBee Balm;Citronella-grass;DensefIower Lemongrass*;Tangerine Pericarp;Mountain Spicy Tree;Lemonlike Citrus;Lemon Eucalyptus Leaf;Winter Lemongrass* ;Pertusate Ulva Frond;Montery Pine;Lemon;Lemongrass;Fish PeIargonium ;Tangerine PericarpXIANG YUAN()-Citronellal(3R)-(+)-citronellal(3R)-3,7-Dimethyl-6-octenal(3R)-3,7-Dimethyloct-6-enal (6-Octenal,3,7-dimethyl-,(3R)-)(3R)-3,7-dimethyloct-6-enal(3S)-(-)-Citronellal(3S)-3,7-dimethyl-6-octenal(3S)-3,7-dimethyloct-6-enal(R)-(+)-3,7-Dimethyl-6-octenal(R)-(+)-Citronellal(R)-(+)-Citronellal,technical grade,90%(R)-3,7-Dimethyloct-6-enal(S)-(-)-3,7-Dimethyl-6-octenal(S)-(-)-Citronellal(S)-3,7-Dimethyl-6-octenal(S)-3,7-Dimethyloct-6-enal(S)-citronellal106-23-02385-77-527468_FLUKA3,7-Dimethyl-(3R)-6-Octenal3,7-Dimethyl-(3S)-6-Octenal3,7-Dimethyl-(S)-6-Octenal3,7-Dimethyl-6-octenal,(3R)-343641_ALDRICH373753_ALDRICH5949-05-36-Octenal,3,7-dimethyl-,(3R)-6-Octenal,3,7-dimethyl-,(theta)-6-octenal,3,7-dimethyl-,(r)-7-dimethyl-(theta)-6-octena951036-03-6A801397AC1L2OQOAC1Q29GLAC1Q29GMAC1Q6PO2AKOS025311453C09848C11384CCG-214393CHEBI:299CHEBI:368CHEMBL1081721CJ-24100CTK8F2012Citronella Java OilCitronellol 96%DTXSID6044482EC 219-194-5EINECS 219-194-5FT-0604386FT-0699573L-(-)-CitronellalLMPR01020055LMPR01020075LMPR0102010007MFCD00067089NEHNMFOYXAPHSD-SNVBAGLBSA-NSCHEMBL457495UNII-QB99VZZ7GZ component NEHNMFOYXAPHSD-SNVBAGLBSA-NZINC01531600ZINC01532245ZINC1531600d-citronellalnchembio882-comp8s-(-)-citronellal5.理气药(22-22)qi-regulating medicinal花椒;陈皮;肉豆蔻;茵陈Zanthoxylum schinifolium;Zanthoxylum bungeanum;Artemisia scopariaPricklyash peel;Pericarpium Citri Reticulatae;Myristica fragrans;Virgate wormwood herb17.温里药(11-13);5.理气药(22-22);14.收涩药(17-17);4.利水渗湿药(27-27)interior-warming medicinal;qi-regulating medicinal;dampness-resolving medicinal2.歛肺涩肠(8-8);3.利水退黄药(5-5)lung-intestine astringent medicinal;water-draining and anti-icteric medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

5949-05-3

Herb

HBIN020993HBIN020994

Npass

NPC195246

Tcmsp

MOL000774

Sym Map

SMIT03300

Tcm Id

12670126711267212673

Pub Chem

4431577794

Tcmbank

TCMBANKIN005740TCMBANKIN015745TCMBANKIN018678TCMBANKIN053559TCMBANKIN059353TCMBANKIN053834

Etcm Ingredient

α-Citronellal

Itcmdb Generated

ITX-INGREDIENT-403D47420E99ITX-INGREDIENT-B3D49F95B252ITX-INGREDIENT-BDD12BF9BA92ITX-INGREDIENT-7B1B374F0E1A

Attributes

Merged source attributes and domain-specific metadata.

3.09579

3.3452

3.38651

Bic

0.86355

Cic

0.36363

Phi

5.81216

Sic

0.89488

Log D

3.018

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.018

Chi 0

8.69023

Chi 1

5.1639

Chi 2

4.21859

In Ch I

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1

Mol Wt

154.253

Pmi X

32.252232.2573

Cas Id

1478991

Energy

-0.010

Sc 3 C

Sc 3 P

Smiles

C(/C([H])([H])[H])(\C([H])([H])[H])=C([H])/C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])=OC([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])=O)C([H])([H])[H]CC(CCC=C(C)C)CC=O

Zagreb

37 Flag

Chi 3 C

0.69692

Chi 3 P

2.25987

Chi V 0

7.76161

Chi V 1

4.23472

Chi V 2

3.36636

C Count

Kappa 1

Kappa 2

6.69421

Kappa 3

7.90123

Mol Log P

2.957900000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

49.297

Chi 3 Ch

Dipole X

2.030622.03066

Dipole Y

1.628091.62822

Dipole Z

-0.166410.16737

Iac Mean

1.12425

In Ch Ikey

NEHNMFOYXAPHSD-JTQLQIEISA-N

Is Chiral

Ob Score

29.5842115929.58421235.7108345835.71083535.71150.778515

Suppress

Tcm Name

香橼香蜂花;精香茅;密花香茅;橘皮(陈皮);澄茄子;黎檬;柠檬桉叶;文特香茅;孔石莼;辐射松;柠檬;香茅;石腊红;橘皮

Admet Bbb

0.505

Chi V 3 C

0.57735

Chi V 3 P

1.71064

Es Sum D O

10.096

Es Sum T N

E Adj Equ

76.0167

E Adj Mag

98.1075

Hba Count

Hbd Count

Iac Total

32.6035

Jurs Rasa

0.853420.85543

Jurs Rncg

0.41057

Jurs Rncs

21.467821.7317

Jurs Rpcg

0.95538

Jurs Rpcs

25.613426.0749

Jurs Rpsa

0.144560.14657

Jurs Sasa

361.118361.682

Jurs Tasa

308.187309.395

Jurs Tpsa

52.287352.9302

Num Atoms

Num Bonds

Num Rings

Shadow Xy

51.177851.1851

Shadow Xz

36.992137.0195

Shadow Yz

22.788322.8142

Shadow Nu

2.746622.75012

Tcm Name2

Citrus medica LXIANG FENG HUA;JING XIANG MAO;MI HUA XIANG MAO;JU PI;CHENG QIE ZI;LI MENG;NING MENG AN YE;WEN TE XIANG MAO;KONG SHI CHUN;FU SHE SONG;NING MENG;XIANG MAO;SHI LA HONG;JU PI

V Adj Equ

78.2645

V Adj Mag

86.4386

Mol2 Path

/TCM_database/2003_3d_all/1481.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/citronellal.mol2

Reference

2, 658

Chi V 3 Ch

Dipole Mag

2.608092.60814

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

10.41

Kappa 2 Am

6.14158

Kappa 3 Am

7.30523

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

3.23

Es Sum Dss C

1.364

Es Sum S Ch3

6.321

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-264.024-265.555

Jurs Dpsa 3

32.824233.0123

Jurs Fnsa 1

0.865560.86711

Jurs Fnsa 2

-0.63953-0.64067

Jurs Fnsa 3

-0.08155-0.08204

Jurs Fpsa 1

0.132880.13443

Jurs Fpsa 2

0.016650.01685

Jurs Fpsa 3

0.00920.00938

Jurs Pnsa 1

312.571313.619

Jurs Pnsa 2

-230.945-231.719

Jurs Pnsa 3

-29.4944-29.6246

Jurs Ppsa 1

48.063748.5468

Jurs Ppsa 3

3.32983.38766

Jurs Wnsa 1

112.875113.43

Jurs Wnsa 2

-83.3981-83.8086

Jurs Wnsa 3

-10.6676-10.698

Jurs Wpsa 1

17.383817.5311

Jurs Wpsa 3

1.204331.22334

Num Pi Bonds

Tcm Name En

Level1 Name

5.理气药(22-22)

Level2 Name

2.歛肺涩肠(8-8);3.利水退黄药(5-5)

Admet Psa 2 D

17.3

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

2.942

Es Sum Ss Nh2

Es Sum Sss Ch

0.544

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.018

Admet Ext Ppb

-2.21116

Drug Likeness

0.439

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

2.979292.97938

Shadow Xyfrac

0.601

Shadow Xzfrac

0.737280.73882

Shadow Yzfrac

0.73587

Strain Energy

1.12

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

154.136

Molecular Sasa

370.704

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.738711.7391

Shadow Ylength

7.253817.2551

Shadow Zlength

4.268414.27401

Level1 Name En

qi-regulating medicinal

Level2 Name En

lung-intestine astringent medicinal;water-draining and anti-icteric medicinal

Admet Bbb Level

Isomeric Smiles

C[C@@H](CCC=C(C)C)CC=O

Molecular Savol

318.879

Molecule Weight

154.251154.28

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.471658

Admet Solubility

-2.916

Canonical Smiles

CC(CCC=C(C)C)CC=O

Herb Alias Names

(S)-(-)-Citronellal5949-05-3(3S)-3,7-dimethyloct-6-enal(S)-3,7-Dimethyloct-6-enal(S)-citronellal(3S)-3,7-dimethyl-6-octenal(S)-3,7-Dimethyl-6-octenal(3S)-(-)-Citronellal(S)-(-)-3,7-Dimethyl-6-octenal

Minimized Energy

-1.12-1.13

Molecular Weight

154.140

Molecular Volume

153.66154.34

Molecular Weight

154.249154.25154.25 g/mol

Molecule Formula

C10H18O

Num Macro Chains

Molecular Formula

C10H18O

Molecular Formula

C10H18O

Molecular Formula

C10H18O

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

43.4905

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.875

Admet Ext Hepatotoxic

-8.61805

Admet Unknown Alog P98

Molecular Surface Area

206.75

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

17.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.117

Admet Ext Ppb Applicability#Md

8.61388

Fda Maximum Daily Dose (Fdamdd)

0.039

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.4023

Admet Ext Ppb Applicability#Mdpvalue

0.999494

Molecular Fractional Polar Surface Area

0.082

Admet Ext Hepatotoxic Applicability#Md

8.02867

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.010202

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.878538

Quantitative Estimate Of Drug Likeness（Qed）

0.424