Propyl acetate

Identification

Name
Propyl acetate
Accession Number
DB01670  (EXPT00225)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 2925 / NSC-72025
Categories
UNII
4AWM8C91G6
CAS number
109-60-4
Weight
Average: 102.1317
Monoisotopic: 102.068079564
Chemical Formula
C5H10O2
InChI Key
YKYONYBAUNKHLG-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarboxylesteraseNot AvailableGeobacillus stearothermophilus
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
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

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

US20110065951
General References
Not Available
External Links
Human Metabolome Database
HMDB0034237
KEGG Compound
C14928
PubChem Compound
7997
PubChem Substance
46508631
ChemSpider
7706
ChEBI
40116
ChEMBL
CHEMBL44857
HET
4PA
Wikipedia
Propyl_acetate
PDB Entries
1tqh / 2o7r

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-93 °CPhysProp
boiling point (°C)101.5 °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 Solubility28.2 mg/mLALOGPS
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
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9927
Blood Brain Barrier+0.9909
Caco-2 permeable+0.795
P-glycoprotein substrateNon-substrate0.7453
P-glycoprotein inhibitor INon-inhibitor0.928
P-glycoprotein inhibitor IINon-inhibitor0.9602
Renal organic cation transporterNon-inhibitor0.881
CYP450 2C9 substrateNon-substrate0.8567
CYP450 2D6 substrateNon-substrate0.8943
CYP450 3A4 substrateNon-substrate0.6293
CYP450 1A2 substrateInhibitor0.5111
CYP450 2C9 inhibitorNon-inhibitor0.9411
CYP450 2D6 inhibitorNon-inhibitor0.9408
CYP450 2C19 inhibitorNon-inhibitor0.9213
CYP450 3A4 inhibitorNon-inhibitor0.9688
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8855
Ames testNon AMES toxic0.9363
CarcinogenicityCarcinogens 0.6093
BiodegradationReady biodegradable0.9703
Rat acute toxicity1.1293 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.962
hERG inhibition (predictor II)Non-inhibitor0.9191
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-2129564a2393ddfe69d6
GC-MS Spectrum - EI-BGC-MSsplash10-00kf-9000000000-eeea11594f16f50df38a
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-d3ec8dd755a3715c491e
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-967576e66df0ac7c49a6
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-4d6b615a7391ff485f70
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-4de83bd1697d62bc041f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acid derivatives
Direct Parent
Carboxylic acid esters
Alternative Parents
Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Carboxylic acid ester / Monocarboxylic acid or derivatives / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
acetate ester (CHEBI:40116)

Targets

Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Carboxylic ester hydrolase activity
Specific Function
Involved in the detoxification of xenobiotics. Shows maximal activity with C6 substrates, with gradually decreasing activity from C8 to C12 substrates. No activity for higher chain length substrate...
Gene Name
est
Uniprot ID
Q06174
Uniprot Name
Carboxylesterase
Molecular Weight
28256.125 Da
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:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:04