DrugBank: Propyl Acetate (DB01670)

targets (1)

Identification

Name

Propyl Acetate

Accession Number

DB01670 (EXPT00225)

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

109-60-4

Weight

Average: 102.1317
Monoisotopic: 102.068079564

Chemical Formula

C₅H₁₀O₂

InChI Key

InChIKey=YKYONYBAUNKHLG-UHFFFAOYSA-N

InChI

InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

Plain Text

IUPAC Name

propyl acetate

SMILES

CCCOC(C)=O

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Property	Value	Source
melting point	-93 °C	PhysProp
boiling point	101.5 °C	PhysProp
water solubility	1.89E+004 mg/L (at 20 °C)	STEPHEN,H & STEPHEN,T (1963)
logP	1.24	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
water solubility	2.82e+01 g/l	ALOGPS
logP	1.28	ALOGPS
logP	0.8	ChemAxon
logS	-0.56	ALOGPS
pKa (strongest basic)	-7	ChemAxon
physiological charge	0	ChemAxon
hydrogen acceptor count	1	ChemAxon
hydrogen donor count	0	ChemAxon
polar surface area	26.3	ChemAxon
rotatable bond count	3	ChemAxon
refractivity	26.69	ChemAxon
polarizability	11.39	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
KEGG Compound	C14928
PubChem Compound	7997
PubChem Substance	46508631
ChemSpider	7706
HET	4PA
Wikipedia	http://en.wikipedia.org/wiki/Propyl_Acetate

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1TQH

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Carboxylesterase Pharmacological action: unknown Involved in the detoxification of xenobiotics. Preferentially hydrolyzes triglycerides with short chain fatty acids rather than long-chain ones Organism class: bacterial UniProt ID: Q06174 Gene: est Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Targets

1. Carboxylesterase

Pharmacological action: unknown

Involved in the detoxification of xenobiotics. Preferentially hydrolyzes triglycerides with short chain fatty acids rather than long-chain ones

Organism class: bacterial
UniProt ID: Q06174 Link_out

Gene: est
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20