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Identification
NameAcrylic Acid
Accession NumberDB02579  (EXPT00484)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS number79-10-7
WeightAverage: 72.0627
Monoisotopic: 72.021129372
Chemical FormulaC3H4O2
InChI KeyNIXOWILDQLNWCW-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
IUPAC Name
prop-2-enoic acid
SMILES
OC(=O)C=C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbonyl Compounds
SubclassKetones
Direct parentEnones
Alternative parentsPolyamines; Enolates; Carboxylic Acids
Substituentsenolate; polyamine; carboxylic acid; carboxylic acid derivative
Classification descriptionThis compound belongs to the enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
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 + 0.9681
Blood Brain Barrier + 0.9611
Caco-2 permeable + 0.6547
P-glycoprotein substrate Non-substrate 0.8742
P-glycoprotein inhibitor I Non-inhibitor 0.9755
P-glycoprotein inhibitor II Non-inhibitor 0.9864
Renal organic cation transporter Non-inhibitor 0.9402
CYP450 2C9 substrate Non-substrate 0.8249
CYP450 2D6 substrate Non-substrate 0.944
CYP450 3A4 substrate Non-substrate 0.8076
CYP450 1A2 substrate Non-inhibitor 0.9195
CYP450 2C9 substrate Non-inhibitor 0.9576
CYP450 2D6 substrate Non-inhibitor 0.9634
CYP450 2C19 substrate Non-inhibitor 0.9637
CYP450 3A4 substrate Non-inhibitor 0.9391
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9849
Ames test Non AMES toxic 0.9341
Carcinogenicity Carcinogens 0.6353
Biodegradation Ready biodegradable 0.8294
Rat acute toxicity 2.4306 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9738
hERG inhibition (predictor II) Non-inhibitor 0.9899
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point13.5 °CPhysProp
boiling point141.2 °CPhysProp
water solubility1E+006 mg/LRIDDICK,JA ET AL. (1986)
logP0.35HANSCH,C ET AL. (1995)
pKa4.26 (at 25 °C)RIDDICK,JA ET AL. (1986)
Predicted Properties
PropertyValueSource
water solubility1.23e+02 g/lALOGPS
logP0.46ALOGPS
logP0.53ChemAxon
logS0.23ALOGPS
pKa (strongest acidic)4.72ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.3ChemAxon
rotatable bond count1ChemAxon
refractivity17.29ChemAxon
polarizability6.38ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Walter Denzinger, Heinrich Hartmann, Guenter Hirsch, Hans-Werner Becker, Michael Rohmann, “Preparation of polymers of acrylic acid or metharcylic acid.” U.S. Patent US4774303, issued July, 1946.

US4774303
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00511
PubChem Compound6581
PubChem Substance46508370
ChemSpider6333
ChEBI18308
ChEMBL
HETAKR
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Beta-lactamase SHV-1

Kind: protein

Organism: Escherichia coli

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-lactamase SHV-1 P0AD63 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