Crotonaldehyde

Identification

Name
Crotonaldehyde
Accession Number
DB04381
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 70.0898
Monoisotopic: 70.041864814
Chemical Formula
C4H6O
Synonyms
  • (E)-crotonaldehyde
  • 1-formylpropene
  • 2-Butenal
  • Aldehyde crotonique
  • crotonal
  • crotonic aldehyde
  • crotylaldehyde
  • methylpropenal
  • propylene aldehyde
  • trans-2-butenal
  • trans-2-butenaldehyde
  • trans-but-2-enal
  • trans-crotonaldehyde
  • β-methylacrolein
External IDs
  • NCI-C56279
  • UN 1143

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAldehyde dehydrogenase, mitochondrialNot AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half-life
Not Available
Clearance
Not Available
Adverse Effects
Medicalerrors
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds 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.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Enals
Alternative Parents
Short-chain aldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
Aldehyde / Aliphatic acyclic compound / Enal / Hydrocarbon derivative / Organic oxide / Short-chain aldehyde
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
enal (CHEBI:41607)

Chemical Identifiers

UNII
6PUW625907
CAS number
123-73-9
InChI Key
MLUCVPSAIODCQM-NSCUHMNNSA-N
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
IUPAC Name
(2E)-but-2-enal
SMILES
[H]C(=O)\C=C\C

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 References
Not Available
KEGG Compound
C19377
PubChem Compound
447466
PubChem Substance
46506682
ChemSpider
394562
BindingDB
50318489
ChEBI
41607
ChEMBL
CHEMBL1086445
ZINC
ZINC000001686876
PDBe Ligand
CRD
Wikipedia
Crotonaldehyde
PDB Entries
1o01 / 6iso

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
SpectrumSpectrum TypeSplash Key
Mass Spectrum (Electron Ionization)MSsplash10-009f-9000000000-2642f67411e427d975d4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Electron carrier activity
Specific Function
Not Available
Gene Name
ALDH2
Uniprot ID
P05091
Uniprot Name
Aldehyde dehydrogenase, mitochondrial
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 13:24 / Updated on June 12, 2020 16:52