IngredientID 2092

Isoeugenol

C10H12O2

Relationship Network

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

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Herb: 12Ingredient: 1Target: 12Links: 24

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2092
Core Entity Id: 5514
Source Entity Count: 1
Preferred Name: Isoeugenol
Name En
Pubchem Id: 78135
Smiles Canonical: CC=CC1=CC(=C(C=C1)O)OC
Molecular Formula: C10H12O2
Molecular Weight: 149.1490
Inchikey: BJIOGJUNALELMI-ONEGZZNKSA-N
Inchi: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
Isomeric Smiles: C/C=C/C1=CC(=C(C=C1)O)OC
Cas Id
Ob Score: 34.1846
Mol Logp: 1.2725
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.6540
Polar Surface Area: 29.4600
Molecular Volume: 135.1400
Alogp: 2.5250

Names

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

Name

Isoeugenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(E)-Isoeugenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(e)-isoeugenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(e)-isoeugenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-Methoxy-4-propenyl phenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2-methoxy-4-propenyl phenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-methoxy-4-propenyl phenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-methoxy-4-propenyl phenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isoeugenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoeugenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoeugenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isoeugenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

iso-eugenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

月季花

Role

TCM_name

Source

TCMBank

Preferred

Name

白茅根;肉豆蔻;荠菜

Role

TCM_name

Source

TCMBank

Preferred

Name

落几山圆柏;依兰;西洋参;肉豆蔻;黄蒿;当归;商陆;黄蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

SHANG LU

Role

TCM_name2

Source

TCMBank

Preferred

Name

XI YANG SHEN;LUO JI SHAN YUAN BAI;LUO JI SHAN YUAN BAI;YI LAN;ROU DOU KOU;XI YANG SHEN;ROU DOU KOU;HUANG HAO;DANG GUI;SHANG LU;HUANG HAO;DANG GUI;YI LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

American Ginseng;Western Red Cedar;Western;Fragrant Gananga;Common Nutmeg;American Ginseng;Common Nutmeg;Virgate Wormwood;Chinese Angelica;Indian Pokeweed;Virgate Wormwood;Chinese AngeIica;Fragrant Gananga Chinese AngeIica;Fragrant Gananga Red Cedar

Role

TCM_name_en

Source

TCMBank

Preferred

Name

BAI MAO GEN;Myristica fragrans;Capsella bursapastoris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Indian Pokeweed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

YUE JI HUA

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-Isoeugenol

Role

alias

Source

HERB_v2

Preferred

Name

(E)-Isoeugenol

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methoxy-4-propenylphenol

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methoxy-4-propenylphenol

Role

alias

Source

HERB_v2

Preferred

Name

2-methoxy-4-(prop-1-en-1-yl)phenol

Role

alias

Source

HERB_v2

Preferred

Name

2-methoxy-4-(prop-1-en-1-yl)phenol

Role

alias

Source

itcmdb_public

Preferred

Name

2-methoxy-4-cyanophenol

Role

alias

Source

HERB_v2

Preferred

Name

2-methoxy-4-cyanophenol

Role

alias

Source

itcmdb_public

Preferred

Name

3-methoxy-4-hydroxybenzonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

3-methoxy-4-hydroxybenzonitrile

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3-methoxy-1-propenylbenzene

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3-methoxy-1-propenylbenzene

Role

alias

Source

itcmdb_public

Preferred

Name

4-Hydroxy-3-methoxybenzonitrile

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3-methoxybenzonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

4-Propenylguaiacol

Role

alias

Source

HERB_v2

Preferred

Name

4-Propenylguaiacol

Role

alias

Source

itcmdb_public

Preferred

Name

4-cyano-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-cyano-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4421-08-3

Role

alias

Source

HERB_v2

Preferred

Name

4421-08-3

Role

alias

Source

itcmdb_public

Preferred

Name

5-cyano-2-hydroxyanisole

Role

alias

Source

HERB_v2

Preferred

Name

5-cyano-2-hydroxyanisole

Role

alias

Source

itcmdb_public

Preferred

Name

5932-68-3

Role

alias

Source

HERB_v2

Preferred

Name

5932-68-3

Role

alias

Source

itcmdb_public

Preferred

Name

97-54-1

Role

alias

Source

itcmdb_public

Preferred

Name

97-54-1

Role

alias

Source

HERB_v2

Preferred

Name

Isoeugenol

Role

alias

Source

HERB_v2

Preferred

Name

Isoeugenol

Role

alias

Source

itcmdb_public

Preferred

Name

Isoeugenol trans-form

Role

alias

Source

itcmdb_public

Preferred

Name

Isoeugenol trans-form

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00001820

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00001820

Role

alias

Source

itcmdb_public

Preferred

Name

Phenol, 2-methoxy-4-(1-propen-1-yl)-, sodium salt (1:1)

Role

alias

Source

SymMap_v2

Preferred

Name

Vanillonitrile

Role

alias

Source

HERB_v2

Preferred

Name

Vanillonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

m-Anisonitrile, 4-hydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

m-Anisonitrile, 4-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Isoeugenol

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Isoeugenol

Role

alias

Source

HERB_v2

Preferred

Name

7.止血药(25-26);14.收涩药(17-17);4.利水渗湿药(27-27)

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

hemostatic medicinal;astringent medicinal;dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9);2.歛肺涩肠(8-8);1.利水消肿药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal;lung-intestine astringent medicinal;water-draining and swelling-dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Cis-Isoeugenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cis-isoeugenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cis-Isoeugenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(Z)-2-Methoxy-4-(prop-1-enyl)phenol

Role

alias

Source

TCMBank

Preferred

Name

(Z)-Isoeugenol

Role

alias

Source

TCMBank

Preferred

Name

2-methoxy-4-[(Z)-prop-1-enyl]phenol

Role

alias

Source

TCMBank

Preferred

Name

4-06-00-06324 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

4-PROPENYLGUAIACOL (CIS)

Role

alias

Source

TCMBank

Preferred

Name

5912-86-7

Role

alias

Source

TCMBank

Preferred

Name

BRN 1909603

Role

alias

Source

TCMBank

Preferred

Name

EINECS 227-633-7

Role

alias

Source

TCMBank

Preferred

Name

Isoeugenol (II)

Role

alias

Source

TCMBank

Preferred

Name

Isoeugenol cis-form

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 2-methoxy-4-(1-propenyl)-, (Z)-

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 2-methoxy-4-propenyl-, (Z)-

Role

alias

Source

TCMBank

Preferred

Name

ZINC05828482

Role

alias

Source

TCMBank

Preferred

Name

cis-2-Methoxy-4-propenylphenol

Role

alias

Source

itcmdb_public

Preferred

Name

cis-4-Propenylguaiacol

Role

alias

Source

itcmdb_public

Preferred

Name

iso-Eugenol 1

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(E)-Isoeugenol2-Methoxy-4-propenyl phenoliso-eugenol月季花白茅根;肉豆蔻;荠菜落几山圆柏;依兰;西洋参;肉豆蔻;黄蒿;当归;商陆;黄蒿SHANG LUXI YANG SHEN;LUO JI SHAN YUAN BAI;LUO JI SHAN YUAN BAI;YI LAN;ROU DOU KOU;XI YANG SHEN;ROU DOU KOU;HUANG HAO;DANG GUI;SHANG LU;HUANG HAO;DANG GUI;YI LANAmerican Ginseng;Western Red Cedar;Western;Fragrant Gananga;Common Nutmeg;American Ginseng;Common Nutmeg;Virgate Wormwood;Chinese Angelica;Indian Pokeweed;Virgate Wormwood;Chinese AngeIica;Fragrant Gananga Chinese AngeIica;Fragrant Gananga Red CedarBAI MAO GEN;Myristica fragrans;Capsella bursapastorisIndian PokeweedYUE JI HUA2-Methoxy-4-propenylphenol2-methoxy-4-(prop-1-en-1-yl)phenol2-methoxy-4-cyanophenol3-methoxy-4-hydroxybenzonitrile4-Hydroxy-3-methoxy-1-propenylbenzene4-Hydroxy-3-methoxybenzonitrile4-Propenylguaiacol4-cyano-2-methoxyphenol4421-08-35-cyano-2-hydroxyanisole5932-68-397-54-1Isoeugenol trans-formMFCD00001820Phenol, 2-methoxy-4-(1-propen-1-yl)-, sodium salt (1:1)Vanillonitrilem-Anisonitrile, 4-hydroxy-trans-Isoeugenol7.止血药(25-26);14.收涩药(17-17);4.利水渗湿药(27-27)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalhemostatic medicinal;astringent medicinal;dampness-resolving medicinal1.凉血止血药(8-9);2.歛肺涩肠(8-8);1.利水消肿药(11-11)2.活血调经药(11-11)blood-activating menstruationregulating medicinalblood-cooling hemostatic medicinal;lung-intestine astringent medicinal;water-draining and swelling-dispersing medicinalCis-Isoeugenol(Z)-2-Methoxy-4-(prop-1-enyl)phenol(Z)-Isoeugenol2-methoxy-4-[(Z)-prop-1-enyl]phenol4-06-00-06324 (Beilstein Handbook Reference)4-PROPENYLGUAIACOL (CIS)5912-86-7BRN 1909603EINECS 227-633-7Isoeugenol (II)Isoeugenol cis-formPhenol, 2-methoxy-4-(1-propenyl)-, (Z)-Phenol, 2-methoxy-4-propenyl-, (Z)-ZINC05828482cis-2-Methoxy-4-propenylphenolcis-4-Propenylguaiacoliso-Eugenol 1

Cross References

Trusted external identifiers retained for this final record.

Cas

5932-68-397-54-15912-86-7

Hit

C0148

Herb

HBIN005891HBIN024957HBIN030728HBIN046771HBIN020868

Npass

NPC36108NPC80500NPC233731

Tcmid

1141831575336783634738562

Tcmsp

MOL000206MOL001108MOL008268

Sym Map

SMIT00393SMIT03579SMIT09580

Tcm Id

18372

Pub Chem

781358534331549041

Tcmbank

TCMBANKIN003723TCMBANKIN016816TCMBANKIN056226TCMBANKIN057709TCMBANKIN059438TCMBANKIN005460

Etcm Ingredient

2-Methoxy-4-propenyl phenoliso-eugenol

Itcmdb Generated

ITX-INGREDIENT-007084CD9BEEITX-INGREDIENT-106FBBB777EAITX-INGREDIENT-12C244CF86E6ITX-INGREDIENT-3415C4DB8CE1ITX-INGREDIENT-861C436E5E15ITX-INGREDIENT-A29E8092CAB8ITX-INGREDIENT-D826144DDD34

Attributes

Merged source attributes and domain-specific metadata.

3.41829

2.96448

3.07235

Bic

0.85457

Cic

0.16666

Phi

3.02348

Sic

0.9535

Log D

2.524

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.525

Chi 0

8.97469

Chi 1

5.77438

Chi 2

4.61336

In Ch I

InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+InChI=1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3

Mol Wt

149.149164.204

Pmi X

39.05839.059140.492646.4759

Energy

13.0213.7713.7819.85

Sc 3 C

Sc 3 P

Smiles

CC=CC1=CC(=C(C=C1)O)OCO([H])c1c([H])c([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c1OC([H])([H])[H]c1(O[H])c(OC([H])([H])[H])c([H])c(\C([H])=C([H])/C([H])([H])[H])c([H])c1[H]c1(O[H])c(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c1[H]c1([H])c([H])c(O[H])c(OC([H])([H])[H])c([H])c1\C([H])=C([H])\C([H])([H])[H]

Zagreb

37 Flag

Chi 3 C

0.60649

Chi 3 P

3.69237

Chi V 0

7.24221

Chi V 1

3.77337

Chi V 2

2.43128

C Count

Kappa 1

10.0833

Kappa 2

4.88888

Kappa 3

2.77777

Mol Log P

1.272482.433900000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

49.575

Chi 3 Ch

Dipole X

-1.103050.393740.48680.50289

Dipole Y

-0.9833-1.050920.055940.42771

Dipole Z

0.000150.000222e-057e-05

Iac Mean

1.32501

In Ch Ikey

BJIOGJUNALELMI-ONEGZZNKSA-NQJRWLNLUIAJTAD-UHFFFAOYSA-N

Is Chiral

Ob Score

34.1845604534.18456;70.1003234.18570.170.10031992

Suppress

Tcm Name

商陆月季花白茅根;肉豆蔻;荠菜落几山圆柏;依兰;西洋参;肉豆蔻;黄蒿;当归;商陆;黄蒿

Admet Bbb

0.156

Chi V 3 C

0.2197

Chi V 3 P

1.56289

Es Sum D O

Es Sum T N

E Adj Equ

106.313

E Adj Mag

147.207

Hba Count

Hbd Count

Iac Total

31.8003

Jurs Rasa

0.804880.805120.805350.81071

Jurs Rncg

0.34991

Jurs Rncs

16.271716.346716.5717

Jurs Rpcg

0.42203

Jurs Rpcs

2.650262.75222.85413

Jurs Rpsa

0.189280.194640.194870.19511

Jurs Sasa

332.086336.083337.988339.628

Jurs Tasa

267.37270.509272.2275.34

Jurs Tpsa

64.287764.716365.573465.7877

Num Atoms

Num Bonds

Num Rings

Shadow Xy

51.142851.143251.220251.2677

Shadow Xz

27.559430.143730.143830.343

Shadow Yz

20.535221.027721.028122.282

Shadow Nu

2.930873.202663.20273.24228

Tcm Name2

SHANG LUXI YANG SHEN;LUO JI SHAN YUAN BAI;LUO JI SHAN YUAN BAI;YI LAN;ROU DOU KOU;XI YANG SHEN;ROU DOU KOU;HUANG HAO;DANG GUI;SHANG LU;HUANG HAO;DANG GUI;YI LAN

V Adj Equ

93.6032

V Adj Mag

110.039

Mol2 Path

/TCM_database/2003_3d_all/4413.mol2/TCM_database/2003_3d_all/5453.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/iso-eugenol.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/月季花/3D/Isoeugenol.mol2

Reference

14392,6,658,660

Chi V 3 Ch

Dipole Mag

0.648011.104431.104451.12225

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.254

Es Sum Ss O

4.948

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

8.97191

Kappa 2 Am

4.04393

Kappa 3 Am

2.18075

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

5.237

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.697

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.882

Es Sum Dss C

Es Sum S Ch3

3.479

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-178.958-182.636-183.411-183.921

Jurs Dpsa 3

36.556536.686136.700236.9624

Jurs Fnsa 1

0.768870.769440.771320.77362

Jurs Fnsa 2

-0.787-0.78758-0.78951-0.79186

Jurs Fnsa 3

-0.09525-0.09708-0.0972-0.09814

Jurs Fpsa 1

0.226370.228670.230550.23112

Jurs Fpsa 2

0.056370.056940.057410.05755

Jurs Fpsa 3

0.012120.012160.012330.01238

Jurs Pnsa 1

255.522260.002260.699261.132

Jurs Pnsa 2

-261.542-266.128-266.841-267.284

Jurs Pnsa 3

-32.3492-32.5902-32.6247-32.8509

Jurs Ppsa 1

76.080776.563877.288478.496

Jurs Ppsa 3

4.075494.095964.11154.20727

Jurs Wnsa 1

84.855287.382288.113288.6875

Jurs Wnsa 2

-86.8544-89.441-90.1892-90.777

Jurs Wnsa 3

-10.8227-10.9646-10.9867-11.1032

Jurs Wpsa 1

25.425825.569426.122526.6594

Jurs Wpsa 3

1.360211.36971.389631.4289

Num Pi Bonds

Tcm Name En

Level1 Name

7.止血药(25-26);14.收涩药(17-17);4.利水渗湿药(27-27)8.活血化瘀药(33-33)

Level2 Name

1.凉血止血药(8-9);2.歛肺涩肠(8-8);1.利水消肿药(11-11)2.活血调经药(11-11)

Admet Psa 2 D

29.745

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

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.525

Admet Ext Ppb

0.145874

Drug Likeness

0.6540.727

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

1.833351.879571.895931.89597

Shadow Xyfrac

0.569250.599090.67684

Shadow Xzfrac

0.809520.813330.81414

Shadow Yzfrac

0.788880.795320.80216

Strain Energy

14.6315.315.3116.43

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

164.084

Molecular Sasa

356.067

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.889410.889511.0249.9655

Shadow Ylength

7.593737.839447.839538.16958

Shadow Zlength

3.400073.400083.400113.40017

Level1 Name En

blood-activating and stasis-resolving medicinalhemostatic medicinal;astringent medicinal;dampness-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinalblood-cooling hemostatic medicinal;lung-intestine astringent medicinal;water-draining and swelling-dispersing medicinal

Admet Bbb Level

Isomeric Smiles

C/C=C/C1=CC(=C(C=C1)O)OCCOC1=C(C=CC(=C1)C#N)O

Molecular Savol

312.989

Molecule Weight

160.28164.22

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.57877

Admet Solubility

-2.464

Canonical Smiles

CC=CC1=CC(=C(C=C1)O)OCCOC1=C(C=CC(=C1)C#N)O

Herb Alias Names

4-Hydroxy-3-methoxybenzonitrile4421-08-3Vanillonitrile4-hydroxy-3-methoxy-benzonitrilem-Anisonitrile, 4-hydroxy-3-methoxy-4-hydroxybenzonitrileMFCD000018202-methoxy-4-cyanophenol4-cyano-2-methoxyphenol5-cyano-2-hydroxyanisole

Minimized Energy

-1.53-1.613.42

Molecular Weight

164.080

Molecular Volume

135.14137.88138.57138.91

Molecular Weight

164.2 g/mol164.201

Molecule Formula

C10H12O2

Num Macro Chains

Molecular Formula

C10H12O2

Molecular Formula

C10H12O2

Molecular Formula

C10H12O2C8H7NO2

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

58.1836

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.449

Admet Ext Hepatotoxic

-9.68979

Admet Unknown Alog P98

Molecular Surface Area

190.44

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

29.46

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.163

Admet Ext Ppb Applicability#Md

10.7138

Fda Maximum Daily Dose (Fdamdd)

0.083

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.8828

Admet Ext Ppb Applicability#Mdpvalue

0.634612

Molecular Fractional Polar Surface Area

0.154

Admet Ext Hepatotoxic Applicability#Md

9.42954

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.003789

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.258863

Quantitative Estimate Of Drug Likeness（Qed）

0.727