Propionamide

Identification

Name
Propionamide
Accession Number
DB04161  (EXPT02807)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-38708
Categories
Not Available
UNII
QK07G0HP47
CAS number
Not Available
Weight
Average: 73.0938
Monoisotopic: 73.052763851
Chemical Formula
C3H7NO
InChI Key
QLNJFJADRCOGBJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
IUPAC Name
propanamide
SMILES
CCC(N)=O

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
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Alexander Mihailovski, Raymond A. Simone, "Production of N,N-diethyl 2(.alpha.-naphthoxy)propionamide." U.S. Patent US3998880, issued May, 1966.

US3998880
General References
Not Available
External Links
PubChem Compound
6578
PubChem Substance
46508480
ChemSpider
6330
ChEBI
45422
ChEMBL
CHEMBL1235716
HET
ROP
Wikipedia
Propanamide
PDB Entries
1i8n / 3zvi / 4gyl / 4izu / 4izv / 4wgf / 5nye

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility364.0 mg/mLALOGPS
logP-0.65ALOGPS
logP-0.33ChemAxon
logS0.7ALOGPS
pKa (Strongest Acidic)16.86ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.09 m3·mol-1ChemAxon
Polarizability7.63 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.9951
Caco-2 permeable+0.6797
P-glycoprotein substrateNon-substrate0.8163
P-glycoprotein inhibitor INon-inhibitor0.9325
P-glycoprotein inhibitor IINon-inhibitor0.9959
Renal organic cation transporterNon-inhibitor0.9335
CYP450 2C9 substrateNon-substrate0.8422
CYP450 2D6 substrateNon-substrate0.7583
CYP450 3A4 substrateNon-substrate0.7081
CYP450 1A2 substrateNon-inhibitor0.5876
CYP450 2C9 inhibitorNon-inhibitor0.9184
CYP450 2D6 inhibitorNon-inhibitor0.9559
CYP450 2C19 inhibitorNon-inhibitor0.9236
CYP450 3A4 inhibitorNon-inhibitor0.9427
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9297
Ames testNon AMES toxic0.9704
CarcinogenicityCarcinogens 0.5163
BiodegradationReady biodegradable0.7134
Rat acute toxicity1.9709 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9893
hERG inhibition (predictor II)Non-inhibitor0.9695
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-MSsplash10-0006-0000920400-d0f51316d5340927c4bf
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as primary carboxylic acid amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acid derivatives
Direct Parent
Primary carboxylic acid amides
Alternative Parents
Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Primary carboxylic acid amide / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound / Carbonyl group / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
monocarboxylic acid amide (CHEBI:45422) / a small molecule (PROPIONAMIDE)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:51