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Identification
NamePropyl Acetate
Accession NumberDB01670  (EXPT00225)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number109-60-4
WeightAverage: 102.1317
Monoisotopic: 102.068079564
Chemical FormulaC5H10O2
InChI KeyYKYONYBAUNKHLG-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
IUPAC Name
propyl acetate
SMILES
CCCOC(C)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassCarboxylic Acid Derivatives
Direct parentCarboxylic Acid Esters
Alternative parentsPolyamines; Ethers; Enolates
Substituentsenolate; polyamine; ether
Classification descriptionThis compound belongs to the carboxylic acid esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9927
Blood Brain Barrier + 0.9909
Caco-2 permeable + 0.795
P-glycoprotein substrate Non-substrate 0.7453
P-glycoprotein inhibitor I Non-inhibitor 0.928
P-glycoprotein inhibitor II Non-inhibitor 0.9602
Renal organic cation transporter Non-inhibitor 0.881
CYP450 2C9 substrate Non-substrate 0.8567
CYP450 2D6 substrate Non-substrate 0.8943
CYP450 3A4 substrate Non-substrate 0.6293
CYP450 1A2 substrate Inhibitor 0.5111
CYP450 2C9 substrate Non-inhibitor 0.9411
CYP450 2D6 substrate Non-inhibitor 0.9408
CYP450 2C19 substrate Non-inhibitor 0.9213
CYP450 3A4 substrate Non-inhibitor 0.9688
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8855
Ames test Non AMES toxic 0.9363
Carcinogenicity Carcinogens 0.6093
Biodegradation Ready biodegradable 0.9703
Rat acute toxicity 1.1293 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.962
hERG inhibition (predictor II) Non-inhibitor 0.9191
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-93 °CPhysProp
boiling point101.5 °CPhysProp
water solubility1.89E+004 mg/L (at 20 °C)STEPHEN,H & STEPHEN,T (1963)
logP1.24HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility28.2ALOGPS
logP1.28ALOGPS
logP0.8ChemAxon
logS-0.56ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.69 m3·mol-1ChemAxon
Polarizability11.39 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Shigeru Hatanaka, Masayuki Fujimoto, “METHOD FOR PRODUCING n-PROPYL ACETATE.” U.S. Patent US20110065951, issued March 17, 2011.

US20110065951
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC14928
PubChem Compound7997
PubChem Substance46508631
ChemSpider7706
HET4PA
WikipediaPropyl_Acetate
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Carboxylesterase

Kind: protein

Organism: Geobacillus stearothermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Carboxylesterase Q06174 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15