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Identification
NameCrotonaldehyde
Accession NumberDB04381  (EXPT01020)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 70.0898
Monoisotopic: 70.041864814
Chemical FormulaC4H6O
InChI KeyMLUCVPSAIODCQM-NSCUHMNNSA-N
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
IUPAC Name
(2E)-but-2-enal
SMILES
C\C=C\C=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbonyl Compounds
SubclassAldehydes
Direct parentEnals
Alternative parentsPolyamines; Enolates
Substituentsenolate; polyamine
Classification descriptionThis compound belongs to the enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C‒CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
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 + 0.9972
Blood Brain Barrier + 0.9825
Caco-2 permeable + 0.7859
P-glycoprotein substrate Non-substrate 0.8042
P-glycoprotein inhibitor I Non-inhibitor 0.9547
P-glycoprotein inhibitor II Non-inhibitor 0.9694
Renal organic cation transporter Non-inhibitor 0.9249
CYP450 2C9 substrate Non-substrate 0.7608
CYP450 2D6 substrate Non-substrate 0.9374
CYP450 3A4 substrate Non-substrate 0.7832
CYP450 1A2 substrate Non-inhibitor 0.8084
CYP450 2C9 substrate Non-inhibitor 0.9532
CYP450 2D6 substrate Non-inhibitor 0.976
CYP450 2C19 substrate Non-inhibitor 0.957
CYP450 3A4 substrate Non-inhibitor 0.9825
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8948
Ames test AMES toxic 0.8748
Carcinogenicity Carcinogens 0.6907
Biodegradation Ready biodegradable 0.5392
Rat acute toxicity 2.3122 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9394
hERG inhibition (predictor II) Non-inhibitor 0.9836
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility66.5ALOGPS
logP0.88ALOGPS
logP0.76ChemAxon
logS-0.02ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.04 m3·mol-1ChemAxon
Polarizability7.63 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Luciano Re, Giancarlo Eletti Bianchi, Felice Centini, “Method for the preparation of 4-chloro-2-methyl-crotonaldehyde.” U.S. Patent US4054608, issued August, 1966.

US4054608
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound447466
PubChem Substance46506682
HETCRD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Aldehyde dehydrogenase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Aldehyde dehydrogenase, mitochondrial P05091 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 17:24