Pyruvamide

Identification

Name
Pyruvamide
Accession Number
DB03578  (EXPT02721)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
P4O9E1R444
CAS number
631-66-3
Weight
Average: 87.0773
Monoisotopic: 87.032028409
Chemical Formula
C3H5NO2
InChI Key
FPOLWERNILTNDK-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)
IUPAC Name
2-oxopropanamide
SMILES
CC(=O)C(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
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

References

Synthesis Reference

Madhup K. Dhaon, John A. Houbion, "Method of synthesizing the precursor pyruvamide." U.S. Patent US5312985, issued February, 1992.

US5312985
General References
Not Available
External Links
PubChem Compound
79088
PubChem Substance
46506818
ChemSpider
71420
ZINC
ZINC000001581119
PDBe Ligand
PYM
PDB Entries
1qpb

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 Solubility165.0 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.74ChemAxon
logS0.28ALOGPS
pKa (Strongest Acidic)13.78ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.16 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.81 m3·mol-1ChemAxon
Polarizability7.74 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9941
Blood Brain Barrier+0.9913
Caco-2 permeable-0.5156
P-glycoprotein substrateNon-substrate0.8849
P-glycoprotein inhibitor INon-inhibitor0.9055
P-glycoprotein inhibitor IINon-inhibitor0.9488
Renal organic cation transporterNon-inhibitor0.9518
CYP450 2C9 substrateNon-substrate0.8388
CYP450 2D6 substrateNon-substrate0.8546
CYP450 3A4 substrateNon-substrate0.6994
CYP450 1A2 substrateNon-inhibitor0.9227
CYP450 2C9 inhibitorNon-inhibitor0.9457
CYP450 2D6 inhibitorNon-inhibitor0.9726
CYP450 2C19 inhibitorNon-inhibitor0.919
CYP450 3A4 inhibitorNon-inhibitor0.9875
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9651
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.6617
BiodegradationReady biodegradable0.9101
Rat acute toxicity1.2771 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9948
hERG inhibition (predictor II)Non-inhibitor0.9783
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
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
Ketones / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Primary carboxylic acid amide / Ketone / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound / Carbonyl group
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on March 01, 2020 19:11

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