IngredientID 6269

4-octanone

C8H16O

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6269
Core Entity Id: 10149
Source Entity Count: 1
Preferred Name: 4-octanone
Name En
Pubchem Id: 11516
Smiles Canonical: CCCCC(=O)CCC
Molecular Formula: C8H16O
Molecular Weight: 128.2150
Inchikey: YWXLSHOWXZUMSR-UHFFFAOYSA-N
Inchi: InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
Isomeric Smiles: CCCCC(=O)CCC
Cas Id: 589-63-9
Ob Score: 19.3740
Mol Logp: 2.5458
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.5560
Polar Surface Area: 17.0700
Molecular Volume: 131.7100
Alogp: 2.5980

Names

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

Name

4-Octanone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-Octanone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4-Octanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-octanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-octanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4-octanone

Role

alias

Source

TCMBank

Preferred

Name

589-63-9

Role

alias

Source

HERB_v2

Preferred

Name

589-63-9

Role

alias

Source

TCMBank

Preferred

Name

589-63-9

Role

alias

Source

itcmdb_public

Preferred

Name

8758AB

Role

alias

Source

TCMBank

Preferred

Name

AC1L1XJ1

Role

alias

Source

TCMBank

Preferred

Name

AC1Q2V6U

Role

alias

Source

TCMBank

Preferred

Name

ACMC-209m8q

Role

alias

Source

TCMBank

Preferred

Name

AJ-29423

Role

alias

Source

TCMBank

Preferred

Name

AK113867

Role

alias

Source

TCMBank

Preferred

Name

AKOS009159007

Role

alias

Source

TCMBank

Preferred

Name

ANW-33096

Role

alias

Source

TCMBank

Preferred

Name

Butyl propyl ketone

Role

alias

Source

HERB_v2

Preferred

Name

Butyl propyl ketone

Role

alias

Source

TCMBank

Preferred

Name

Butyl propyl ketone

Role

alias

Source

itcmdb_public

Preferred

Name

CJ-27368

Role

alias

Source

TCMBank

Preferred

Name

CTK1H0605

Role

alias

Source

TCMBank

Preferred

Name

DB-053297

Role

alias

Source

TCMBank

Preferred

Name

DTXSID40207637

Role

alias

Source

TCMBank

Preferred

Name

EINECS 209-655-9

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 209-655-9

Role

alias

Source

TCMBank

Preferred

Name

EINECS 209-655-9

Role

alias

Source

itcmdb_public

Preferred

Name

FT-0632455

Role

alias

Source

TCMBank

Preferred

Name

I14-55759

Role

alias

Source

TCMBank

Preferred

Name

KB-72831

Role

alias

Source

TCMBank

Preferred

Name

KS-000012O1

Role

alias

Source

TCMBank

Preferred

Name

MCULE-5459540473

Role

alias

Source

TCMBank

Preferred

Name

MFCD00027241

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00027241

Role

alias

Source

TCMBank

Preferred

Name

MFCD00027241

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-001-787-642

Role

alias

Source

TCMBank

Preferred

Name

NSC-43245

Role

alias

Source

TCMBank

Preferred

Name

O0218

Role

alias

Source

TCMBank

Preferred

Name

Octan-4-one

Role

alias

Source

HERB_v2

Preferred

Name

Octan-4-one

Role

alias

Source

TCMBank

Preferred

Name

Octan-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

Propyl n-butyl ketone

Role

alias

Source

HERB_v2

Preferred

Name

Propyl n-butyl ketone

Role

alias

Source

TCMBank

Preferred

Name

Propyl n-butyl ketone

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL109288

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL109288

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL109288

Role

alias

Source

itcmdb_public

Preferred

Name

TC-121841

Role

alias

Source

TCMBank

Preferred

Name

YWXLSHOWXZUMSR-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZINC1675967

Role

alias

Source

TCMBank

Preferred

Name

n-BUTYL-n-PROPYL KETONE

Role

alias

Source

TCMBank

Preferred

Name

n-C4H9COCH2CH2CH3

Role

alias

Source

HERB_v2

Preferred

Name

n-C4H9COCH2CH2CH3

Role

alias

Source

TCMBank

Preferred

Name

n-C4H9COCH2CH2CH3

Role

alias

Source

itcmdb_public

Preferred

Name

propyl butyl ketone

Role

alias

Source

HERB_v2

Preferred

Name

propyl butyl ketone

Role

alias

Source

TCMBank

Preferred

Name

propyl butyl ketone

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

589-63-98758ABAC1L1XJ1AC1Q2V6UACMC-209m8qAJ-29423AK113867AKOS009159007ANW-33096Butyl propyl ketoneCJ-27368CTK1H0605DB-053297DTXSID40207637EINECS 209-655-9FT-0632455I14-55759KB-72831KS-000012O1MCULE-5459540473MFCD00027241MolPort-001-787-642NSC-43245O0218Octan-4-onePropyl n-butyl ketoneSCHEMBL109288TC-121841YWXLSHOWXZUMSR-UHFFFAOYSA-NZINC1675967n-BUTYL-n-PROPYL KETONEn-C4H9COCH2CH2CH3propyl butyl ketone

Cross References

Trusted external identifiers retained for this final record.

Cas

589-63-9

Herb

HBIN010762

Npass

NPC83394

Tcmid

24012

Tcmsp

MOL002180

Sym Map

SMIT04476SMIT18495

Tcm Id

7764

Pub Chem

11516

Tcmbank

TCMBANKIN038133

Etcm Ingredient

4-Octanone

Itcmdb Generated

ITX-INGREDIENT-9F364CE091F1

Attributes

Merged source attributes and domain-specific metadata.

2.50325

3.00756

3.07884

Bic

0.78969

Cic

0.66666

Phi

5.58769

Sic

0.78969

Log D

2.598

Sc 0

Sc 1

Sc 2

Alog P

2.598

Chi 0

7.11288

Chi 1

4.30806

Chi 2

3.03607

In Ch I

InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3

Mol Wt

128.215

Pmi X

8.48442

Cas Id

589-63-9

Energy

0.3

Sc 3 C

Sc 3 P

Smiles

CCCCC(=O)CCC

Zagreb

37 Flag

Chi 3 C

0.28867

Chi 3 P

1.83195

Chi V 0

6.44378

Chi V 1

3.82544

Chi V 2

2.39222

C Count

Kappa 1

Kappa 2

6.125

Kappa 3

5.87755

Mol Log P

2.545800000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

39.251

Chi 3 Ch

Dipole X

-0.55776

Dipole Y

-0.74731

Dipole Z

-0.00031

Iac Mean

1.12385

In Ch Ikey

YWXLSHOWXZUMSR-UHFFFAOYSA-N

Is Chiral

Ob Score

19.37419.3744775419.374478

Suppress

Admet Bbb

0.375

Chi V 3 C

0.10206

Chi V 3 P

1.338

Es Sum D O

10.801

Es Sum T N

E Adj Equ

51.9218

E Adj Mag

Hba Count

Hbd Count

Iac Total

28.0964

Jurs Rasa

0.89336

Jurs Rncg

0.51524

Jurs Rncs

17.3348

Jurs Rpcg

0.91778

Jurs Rpcs

6.6501

Jurs Rpsa

0.10663

Jurs Sasa

315.505

Jurs Tasa

281.861

Jurs Tpsa

33.6439

Num Atoms

Num Bonds

Num Rings

Shadow Xy

43.7618

Shadow Xz

34.2553

Shadow Yz

13.3392

Shadow Nu

3.59369

V Adj Equ

58.0739

V Adj Mag

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/4-Octanone.mol2

Chi V 3 Ch

Dipole Mag

0.9325

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

8.67

Kappa 2 Am

5.80037

Kappa 3 Am

5.54255

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

Es Sum Dss C

0.43

Es Sum S Ch3

4.155

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-189.911

Jurs Dpsa 3

24.5006

Jurs Fnsa 1

0.80096

Jurs Fnsa 2

-0.46587

Jurs Fnsa 3

-0.07358

Jurs Fpsa 1

0.19903

Jurs Fpsa 2

0.02871

Jurs Fpsa 3

0.00408

Jurs Pnsa 1

252.708

Jurs Pnsa 2

-146.983

Jurs Pnsa 3

-23.2118

Jurs Ppsa 1

62.7968

Jurs Ppsa 3

1.28884

Jurs Wnsa 1

79.7307

Jurs Wnsa 2

-46.374

Jurs Wnsa 3

-7.32343

Jurs Wpsa 1

19.8127

Jurs Wpsa 3

0.40663

Num Pi Bonds

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

4.778

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

2.598

Admet Ext Ppb

-2.37362

Drug Likeness

0.556

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

2.73645

Shadow Xyfrac

0.67622

Shadow Xzfrac

0.82437

Shadow Yzfrac

0.74074

Strain Energy

1.09

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

128.12

Molecular Sasa

337.297

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.22

Shadow Ylength

5.2958

Shadow Zlength

3.40041

Admet Bbb Level

Isomeric Smiles

CCCCC(=O)CCC

Molecular Savol

288.605

Molecule Weight

128.24

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.640634

Admet Solubility

-2.366

Canonical Smiles

CCCCC(=O)CCC

Herb Alias Names

Octan-4-one589-63-9Butyl propyl ketonePropyl n-butyl ketonepropyl butyl ketoneEINECS 209-655-9MFCD00027241n-C4H9COCH2CH2CH3SCHEMBL109288

Minimized Energy

-0.79

Molecular Weight

128.120

Molecular Volume

131.71

Molecular Weight

128.21

Num Macro Chains

Molecular Formula

C8H16O

Molecular Formula

C8H16O

Molecular Formula

C8H16O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

4476.0

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

-2.203

Admet Ext Hepatotoxic

-5.78997

Admet Unknown Alog P98

Molecular Surface Area

173.09

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

0.128

Admet Ext Ppb Applicability#Md

8.26576

Fda Maximum Daily Dose (Fdamdd)

0.024

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.63836

Admet Ext Ppb Applicability#Mdpvalue

0.99993

Molecular Fractional Polar Surface Area

0.098

Admet Ext Hepatotoxic Applicability#Md

8.67391

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.191732

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.622145

Quantitative Estimate Of Drug Likeness（Qed）

0.556