Pyruvamide
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Identification
- Generic Name
- Pyruvamide
- DrugBank Accession Number
- DB03578
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 87.0773
Monoisotopic: 87.032028409 - Chemical Formula
- C3H5NO2
- Synonyms
- Not Available
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
- 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
- Ketones / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Ketone / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P4O9E1R444
- CAS number
- 631-66-3
- 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
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
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 165.0 mg/mL ALOGPS logP -1.1 ALOGPS logP -0.74 Chemaxon logS 0.28 ALOGPS pKa (Strongest Acidic) 13.78 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.16 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 19.81 m3·mol-1 Chemaxon Polarizability 7.74 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 + 0.9941 Blood Brain Barrier + 0.9913 Caco-2 permeable - 0.5156 P-glycoprotein substrate Non-substrate 0.8849 P-glycoprotein inhibitor I Non-inhibitor 0.9055 P-glycoprotein inhibitor II Non-inhibitor 0.9488 Renal organic cation transporter Non-inhibitor 0.9518 CYP450 2C9 substrate Non-substrate 0.8388 CYP450 2D6 substrate Non-substrate 0.8546 CYP450 3A4 substrate Non-substrate 0.6994 CYP450 1A2 substrate Non-inhibitor 0.9227 CYP450 2C9 inhibitor Non-inhibitor 0.9457 CYP450 2D6 inhibitor Non-inhibitor 0.9726 CYP450 2C19 inhibitor Non-inhibitor 0.919 CYP450 3A4 inhibitor Non-inhibitor 0.9875 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9651 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.6617 Biodegradation Ready biodegradable 0.9101 Rat acute toxicity 1.2771 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9948 hERG inhibition (predictor II) Non-inhibitor 0.9783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9000000000-6566493fc36294d6c3e4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-0316fdc33ccd71f651f7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-9000000000-18b9e99ef3b9f46b1e6b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-e9983653a2c48bf226cd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-ca342540a88dfd34f6d4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-6bbe8c47f06b51c2df6a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-bae5d6984e50c27d811c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 108.0058895 predictedDarkChem Lite v0.1.0 [M-H]- 108.0215895 predictedDarkChem Lite v0.1.0 [M-H]- 120.37466 predictedDeepCCS 1.0 (2019) [M+H]+ 108.8855895 predictedDarkChem Lite v0.1.0 [M+H]+ 108.8688895 predictedDarkChem Lite v0.1.0 [M+H]+ 122.246155 predictedDeepCCS 1.0 (2019) [M+Na]+ 108.2240895 predictedDarkChem Lite v0.1.0 [M+Na]+ 108.2710895 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.9908 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52