Propionamide
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Identification
- Generic Name
- Propionamide
- DrugBank Accession Number
- DB04161
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 73.0938
Monoisotopic: 73.052763851 - Chemical Formula
- C3H7NO
- Synonyms
- Propanimidic acid
- Propionic acid amide
- Propionic amide
- External IDs
- NSC-38708
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Primary carboxylic acid amide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- monocarboxylic acid amide (CHEBI:45422) / a small molecule (PROPIONAMIDE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QK07G0HP47
- CAS number
- 79-05-0
- 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
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
- 1366667
- ChEBI
- 45422
- ChEMBL
- CHEMBL1235716
- ZINC
- ZINC000001670847
- PDBe Ligand
- ROP
- Wikipedia
- Propanamide
- PDB Entries
- 1i8n / 3zvi / 4gyl / 4izu / 4izv / 4wgf / 5nye
Clinical Trials
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
Property Value Source Water Solubility 364.0 mg/mL ALOGPS logP -0.65 ALOGPS logP -0.33 Chemaxon logS 0.7 ALOGPS pKa (Strongest Acidic) 16.86 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.09 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 19.09 m3·mol-1 Chemaxon Polarizability 7.69 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9957 Blood Brain Barrier + 0.9951 Caco-2 permeable + 0.6797 P-glycoprotein substrate Non-substrate 0.8163 P-glycoprotein inhibitor I Non-inhibitor 0.9325 P-glycoprotein inhibitor II Non-inhibitor 0.9959 Renal organic cation transporter Non-inhibitor 0.9335 CYP450 2C9 substrate Non-substrate 0.8422 CYP450 2D6 substrate Non-substrate 0.7583 CYP450 3A4 substrate Non-substrate 0.7081 CYP450 1A2 substrate Non-inhibitor 0.5876 CYP450 2C9 inhibitor Non-inhibitor 0.9184 CYP450 2D6 inhibitor Non-inhibitor 0.9559 CYP450 2C19 inhibitor Non-inhibitor 0.9236 CYP450 3A4 inhibitor Non-inhibitor 0.9427 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9297 Ames test Non AMES toxic 0.9704 Carcinogenicity Carcinogens 0.5163 Biodegradation Ready biodegradable 0.7134 Rat acute toxicity 1.9709 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9893 hERG inhibition (predictor II) Non-inhibitor 0.9695
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 103.886844 predictedDarkChem Lite v0.1.0 [M-H]- 120.87661 predictedDeepCCS 1.0 (2019) [M+H]+ 104.392044 predictedDarkChem Lite v0.1.0 [M+H]+ 122.72894 predictedDeepCCS 1.0 (2019) [M+Na]+ 103.957344 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.1567 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52