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Identification
NameAcetamide
Accession NumberDB02736  (EXPT00414)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number60-35-5
WeightAverage: 59.0672
Monoisotopic: 59.037113787
Chemical FormulaC2H5NO
InChI KeyInChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
IUPAC Name
acetamide
SMILES
CC(N)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassCarboxylic Acid Derivatives
Direct parentPrimary Carboxylic Acid Amides
Alternative parentsPolyamines; Enolates; Carboxylic Acids
Substituentscarboxylic acid; enolate; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the primary carboxylic acid amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.9521
CYP450 2D6 substrate Non-inhibitor 0.9761
CYP450 2C19 substrate Non-inhibitor 0.9726
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point81 °CPhysProp
boiling point222 °CPhysProp
water solubility2.25E+006 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP-1.26HANSCH,C ET AL. (1995)
logS1.58ADME Research, USCD
pKa0.63WEAST,RC (1972)
Predicted Properties
PropertyValueSource
water solubility3.69e+02 g/lALOGPS
logP-1.1ALOGPS
logP-1ChemAxon
logS0.8ALOGPS
pKa (strongest acidic)16.75ChemAxon
pKa (strongest basic)-1.3ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area43.09ChemAxon
rotatable bond count0ChemAxon
refractivity14.47ChemAxon
polarizability5.76ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
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 ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC06244
PubChem Compound178
PubChem Substance46506510
ChemSpider173
ChEBI27856
ChEMBL
HETACM
RxListhttp://www.rxlist.com/cgi/generic/klaron.htm
WikipediaAcetamide
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Aliphatic amidase expression-regulating protein

Kind: protein

Organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)

Pharmacological action: unknown

Components

Name UniProt ID Details
Aliphatic amidase expression-regulating protein P27017 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18