Acetamide
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Identification
- Generic Name
- Acetamide
- DrugBank Accession Number
- DB02736
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 59.0672
Monoisotopic: 59.037113787 - Chemical Formula
- C2H5NO
- Synonyms
- Not Available
- External IDs
- FEMA NO. 4251
- NSC-25945
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAliphatic amidase expression-regulating protein Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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 carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboximidic acids and derivatives
- Sub Class
- Carboximidic acids
- Direct Parent
- Carboximidic acids
- Alternative Parents
- Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Carboximidic acid / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- carboximidic acid (CHEBI:49028) / a small molecule (ACETAMIDE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8XOE1JSO29
- CAS number
- 60-35-5
- InChI Key
- DLFVBJFMPXGRIB-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
- IUPAC Name
- acetamide
- SMILES
- CC(N)=O
References
- Synthesis Reference
Youichi Shiokawa, Kazuo Okumura, Kazuhiko Take, Kazunori Tsubaki, "Novel substituted-acetamide compound and a process for the preparation thereof." U.S. Patent US5066680, issued February, 1963.
US5066680- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0031645
- KEGG Compound
- C06244
- PubChem Compound
- 178
- PubChem Substance
- 46506510
- ChemSpider
- 173
- ChEBI
- 49028
- ChEMBL
- CHEMBL16081
- ZINC
- ZINC000008034818
- PDBe Ligand
- ACM
- RxList
- RxList Drug Page
- Wikipedia
- Acetamide
- PDB Entries
- 1grf / 1pea / 1zds / 2aii / 2b08 / 2beo / 2ija / 2ipt / 2ipu / 2iq9 … show 26 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 81 °C PhysProp boiling point (°C) 222 °C PhysProp water solubility 2.25E+006 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP -1.26 HANSCH,C ET AL. (1995) logS 1.58 ADME Research, USCD pKa 0.63 WEAST,RC (1972) - Predicted Properties
Property Value Source Water Solubility 369.0 mg/mL ALOGPS logP -1.1 ALOGPS logP -1 Chemaxon logS 0.8 ALOGPS pKa (Strongest Acidic) 16.75 Chemaxon pKa (Strongest Basic) -1.4 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 0 Chemaxon Refractivity 14.47 m3·mol-1 Chemaxon Polarizability 5.76 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 + 0.9927 Blood Brain Barrier + 0.9963 Caco-2 permeable + 0.7518 P-glycoprotein substrate Non-substrate 0.8939 P-glycoprotein inhibitor I Non-inhibitor 0.9777 P-glycoprotein inhibitor II Non-inhibitor 0.9941 Renal organic cation transporter Non-inhibitor 0.9393 CYP450 2C9 substrate Non-substrate 0.8236 CYP450 2D6 substrate Non-substrate 0.8788 CYP450 3A4 substrate Non-substrate 0.7426 CYP450 1A2 substrate Non-inhibitor 0.9458 CYP450 2C9 inhibitor Non-inhibitor 0.9521 CYP450 2D6 inhibitor Non-inhibitor 0.9761 CYP450 2C19 inhibitor Non-inhibitor 0.9726 CYP450 3A4 inhibitor Non-inhibitor 0.9828 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.976 Ames test Non AMES toxic 0.9368 Carcinogenicity Non-carcinogens 0.5625 Biodegradation Ready biodegradable 0.8094 Rat acute toxicity 1.0771 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9936 hERG inhibition (predictor II) Non-inhibitor 0.9823
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 95.8097091 predictedDarkChem Lite v0.1.0 [M-H]- 95.7613091 predictedDarkChem Lite v0.1.0 [M-H]- 95.8169091 predictedDarkChem Lite v0.1.0 [M-H]- 95.7750091 predictedDarkChem Lite v0.1.0 [M-H]- 116.796585 predictedDeepCCS 1.0 (2019) [M+H]+ 96.4270091 predictedDarkChem Lite v0.1.0 [M+H]+ 96.5631091 predictedDarkChem Lite v0.1.0 [M+H]+ 96.5096091 predictedDarkChem Lite v0.1.0 [M+H]+ 96.5463091 predictedDarkChem Lite v0.1.0 [M+H]+ 118.61762 predictedDeepCCS 1.0 (2019) [M+Na]+ 95.9884091 predictedDarkChem Lite v0.1.0 [M+Na]+ 95.8948091 predictedDarkChem Lite v0.1.0 [M+Na]+ 95.9165091 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.848175 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Kinase activity
- Specific Function
- Negatively regulates the expression of the aliphatic amidase operon. AmiC functions by inhibiting the action of AmiR at the protein level. It exhibits protein kinase activity.
- Gene Name
- amiC
- Uniprot ID
- P27017
- Uniprot Name
- Aliphatic amidase expression-regulating protein
- Molecular Weight
- 42806.69 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:46