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Identification
NameAcetamide
Accession NumberDB02736  (EXPT00414)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number60-35-5
WeightAverage: 59.0672
Monoisotopic: 59.037113787
Chemical FormulaC2H5NO
InChI KeyDLFVBJFMPXGRIB-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
IUPAC Name
acetamide
SMILES
CC(N)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetamides
Alternative Parents
Substituents
  • Acetamide
  • Primary carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9927
Blood Brain Barrier+0.9963
Caco-2 permeable+0.7518
P-glycoprotein substrateNon-substrate0.8939
P-glycoprotein inhibitor INon-inhibitor0.9777
P-glycoprotein inhibitor IINon-inhibitor0.9941
Renal organic cation transporterNon-inhibitor0.9393
CYP450 2C9 substrateNon-substrate0.8236
CYP450 2D6 substrateNon-substrate0.8788
CYP450 3A4 substrateNon-substrate0.7426
CYP450 1A2 substrateNon-inhibitor0.9458
CYP450 2C9 substrateNon-inhibitor0.9521
CYP450 2D6 substrateNon-inhibitor0.9761
CYP450 2C19 substrateNon-inhibitor0.9726
CYP450 3A4 substrateNon-inhibitor0.9828
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.976
Ames testNon AMES toxic0.9368
CarcinogenicityNon-carcinogens0.5625
BiodegradationReady biodegradable0.8094
Rat acute toxicity1.0771 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9936
hERG inhibition (predictor II)Non-inhibitor0.9823
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 Solubility369.0 mg/mLALOGPS
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 Area43.09 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.47 m3·mol-1ChemAxon
Polarizability5.76 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
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
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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