Identification
NameAcetamide
Accession NumberDB02736  (EXPT00414)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs FEMA NO. 4251 / NSC-25945
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII8XOE1JSO29
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Aliphatic amidase expression-regulating proteinProteinunknownNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)P27017 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot 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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point (°C)81 °CPhysProp
boiling point (°C)222 °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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.9521
CYP450 2D6 inhibitorNon-inhibitor0.9761
CYP450 2C19 inhibitorNon-inhibitor0.9726
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-94d49b439405d0f3ad41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-245f2dcb7e62391b1c0aView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboximidic acids and derivatives
Direct ParentCarboximidic acids
Alternative ParentsOrganopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
SubstituentsCarboximidic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorscarboximidic acid (CHEBI:49028 ) / a small molecule (ACETAMIDE )

Targets

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
Molecular Weight:
42806.69 Da
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:17139284 ]
  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:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 24, 2017 13:20