Identification
NamePropyl Acetate
Accession NumberDB01670  (EXPT00225)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs FEMA NO. 2925 / NSC-72025
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII4AWM8C91G6
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
CarboxylesteraseProteinunknownNot AvailableGeobacillus stearothermophilusQ06174 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis Reference

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

US20110065951
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-2129564a2393ddfe69d6View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00kf-9000000000-eeea11594f16f50df38aView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-d3ec8dd755a3715c491eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-967576e66df0ac7c49a6View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-4d6b615a7391ff485f70View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-4de83bd1697d62bc041fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative ParentsMonocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsCarboxylic acid ester / Monocarboxylic acid or derivatives / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorsacetate 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 substrates acids rather than long-chain ones.
Gene Name:
est
Uniprot ID:
Q06174
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 July 18, 2017 17:01