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Identification
NameAcrylic Acid
Accession NumberDB02579  (EXPT00484)
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
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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen 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
Pathways
PathwayCategorySMPDB ID
Ifosfamide Metabolism PathwayDrug metabolismSMP00605
Ifosfamide Action PathwayDrug actionSMP00448
Cyclophosphamide Action PathwayDrug actionSMP00447
Cyclophosphamide Metabolism PathwayDrug metabolismSMP00604
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9681
Blood Brain Barrier+0.9611
Caco-2 permeable+0.6547
P-glycoprotein substrateNon-substrate0.8742
P-glycoprotein inhibitor INon-inhibitor0.9755
P-glycoprotein inhibitor IINon-inhibitor0.9864
Renal organic cation transporterNon-inhibitor0.9402
CYP450 2C9 substrateNon-substrate0.8249
CYP450 2D6 substrateNon-substrate0.944
CYP450 3A4 substrateNon-substrate0.8076
CYP450 1A2 substrateNon-inhibitor0.9195
CYP450 2C9 substrateNon-inhibitor0.9576
CYP450 2D6 substrateNon-inhibitor0.9634
CYP450 2C19 substrateNon-inhibitor0.9637
CYP450 3A4 substrateNon-inhibitor0.9391
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9849
Ames testNon AMES toxic0.9341
CarcinogenicityCarcinogens 0.6353
BiodegradationReady biodegradable0.8294
Rat acute toxicity2.4306 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9738
hERG inhibition (predictor II)Non-inhibitor0.9899
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 Solubility123.0 mg/mLALOGPS
logP0.46ALOGPS
logP0.53ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.29 m3·mol-1ChemAxon
Polarizability6.38 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
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
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