2-Aminoprop-2-Enamide

Identification

Generic Name
2-Aminoprop-2-Enamide
DrugBank Accession Number
DB02002
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 86.0925
Monoisotopic: 86.048012824
Chemical Formula
C3H6N2O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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

Adverse Effects
Adverseeffects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Primary carboxylic acid amides / Enamines / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alpha-amino acid amide / Amine / Carbonyl group / Carboxamide group / Enamine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IUMRWGYGZHKZKF-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)
IUPAC Name
2-aminoprop-2-enamide
SMILES
NC(=C)C(N)=O

References

General References
Not Available
PubChem Compound
3332061
PubChem Substance
46507504
ChemSpider
2579132
ZINC
ZINC000100031476
PDBe Ligand
PYT

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility243.0 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.4ChemAxon
logS0.45ALOGPS
pKa (Strongest Acidic)16.27ChemAxon
pKa (Strongest Basic)3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.74 m3·mol-1ChemAxon
Polarizability8.13 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8619
Blood Brain Barrier+0.9269
Caco-2 permeable+0.507
P-glycoprotein substrateNon-substrate0.6883
P-glycoprotein inhibitor INon-inhibitor0.8874
P-glycoprotein inhibitor IINon-inhibitor0.9939
Renal organic cation transporterNon-inhibitor0.955
CYP450 2C9 substrateNon-substrate0.8906
CYP450 2D6 substrateNon-substrate0.8635
CYP450 3A4 substrateNon-substrate0.7565
CYP450 1A2 substrateNon-inhibitor0.7844
CYP450 2C9 inhibitorNon-inhibitor0.7847
CYP450 2D6 inhibitorNon-inhibitor0.9388
CYP450 2C19 inhibitorNon-inhibitor0.8731
CYP450 3A4 inhibitorNon-inhibitor0.6758
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8095
Ames testNon AMES toxic0.7247
CarcinogenicityNon-carcinogens0.6207
BiodegradationNot ready biodegradable0.8854
Rat acute toxicity2.2801 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9905
hERG inhibition (predictor II)Non-inhibitor0.9828
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

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52