Identification
NameCrotonaldehyde
Accession NumberDB04381  (EXPT01020)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
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
CategoriesNot Available
UNII6PUW625907
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Aldehyde dehydrogenase, mitochondrialProteinunknownNot AvailableHumanP05091 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

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 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 PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility66.5 mg/mLALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9972
Blood Brain Barrier+0.9825
Caco-2 permeable+0.7859
P-glycoprotein substrateNon-substrate0.8042
P-glycoprotein inhibitor INon-inhibitor0.9547
P-glycoprotein inhibitor IINon-inhibitor0.9694
Renal organic cation transporterNon-inhibitor0.9249
CYP450 2C9 substrateNon-substrate0.7608
CYP450 2D6 substrateNon-substrate0.9374
CYP450 3A4 substrateNon-substrate0.7832
CYP450 1A2 substrateNon-inhibitor0.8084
CYP450 2C9 inhibitorNon-inhibitor0.9532
CYP450 2D6 inhibitorNon-inhibitor0.976
CYP450 2C19 inhibitorNon-inhibitor0.957
CYP450 3A4 inhibitorNon-inhibitor0.9825
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8948
Ames testAMES toxic0.8748
CarcinogenicityCarcinogens 0.6907
BiodegradationReady biodegradable0.5392
Rat acute toxicity2.3122 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9394
hERG inhibition (predictor II)Non-inhibitor0.9836
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 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)splash10-009f-9000000000-2642f67411e427d975d4View in MoNA
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen compounds
Direct ParentEnals
Alternative ParentsShort-chain aldehydes / Organic oxides / Hydrocarbon derivatives
SubstituentsEnal / Organic oxide / Hydrocarbon derivative / Short-chain aldehyde / Aldehyde / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorsenal (CHEBI:41607 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Electron carrier activity
Specific Function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular Weight:
56380.93 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 11, 2017 20:55