NAV

Propyl acetate

Identification

Generic Name
Propyl acetate
DrugBank Accession Number
DB01670
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 102.1317
Monoisotopic: 102.068079564
Chemical Formula
C5H10O2
Synonyms
Not Available
External IDs
  • FEMA NO. 2925
  • NSC-72025
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
acetate ester (CHEBI:40116)
Affected organisms
Not Available

Chemical Identifiers

UNII
4AWM8C91G6
CAS number
109-60-4
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

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
Human Metabolome Database
HMDB0034237
KEGG Compound
C14928
PubChem Compound
7997
PubChem Substance
46508631
ChemSpider
7706
RxNav
1649519
ChEBI
40116
ChEMBL
CHEMBL44857
ZINC
ZINC000001697403
PDBe Ligand
4PA
Wikipedia
Propyl_acetate
PDB Entries
1tqh / 2o7r

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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-MSsplash10-0006-9000000000-b303273884bc7551e3a4
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/MSsplash10-0006-9000000000-f7d20463ee4f8699d56e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-b5130216bf1caf8e665b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-30cf40f216f4b0fca602
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-9561fb02d4c00eb6eac1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ea5639396142e36c5f2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-66215379d0afcc868b2f
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-116.5707241
predicted
DarkChem Lite v0.1.0
[M-H]-116.5775241
predicted
DarkChem Lite v0.1.0
[M-H]-116.4965241
predicted
DarkChem Lite v0.1.0
[M-H]-116.6370241
predicted
DarkChem Lite v0.1.0
[M-H]-129.1012
predicted
DeepCCS 1.0 (2019)
[M+H]+116.4566241
predicted
DarkChem Lite v0.1.0
[M+H]+116.3093241
predicted
DarkChem Lite v0.1.0
[M+H]+117.1859241
predicted
DarkChem Lite v0.1.0
[M+H]+117.4003241
predicted
DarkChem Lite v0.1.0
[M+H]+130.99661
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.1396241
predicted
DarkChem Lite v0.1.0
[M+Na]+117.0719241
predicted
DarkChem Lite v0.1.0
[M+Na]+117.0928241
predicted
DarkChem Lite v0.1.0
[M+Na]+117.0172241
predicted
DarkChem Lite v0.1.0
[M+Na]+139.22714
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carboxylesterase
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51