Crotonaldehyde

Identification

Name
Crotonaldehyde
Accession Number
DB04381  (EXPT01020)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NCI-C56279
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
Not Available
UNII
6PUW625907
CAS number
Not Available
Weight
Average: 70.0898
Monoisotopic: 70.041864814
Chemical Formula
C4H6O
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
C\C=C\C=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAldehyde dehydrogenase, mitochondrialNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not 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 References
Not Available
External Links
KEGG Compound
C19377
PubChem Compound
447466
PubChem Substance
46506682
ChemSpider
394562
BindingDB
50318489
ChEBI
41607
ChEMBL
CHEMBL1086445
HET
CRD
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

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
Predicted LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-009f-9000000000-2642f67411e427d975d4

Taxonomy

Description
This 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.
Kingdom
Chemical entities
Super Class
Organic compounds
Class
Organic oxygen compounds
Sub Class
Organooxygen compounds
Direct Parent
Enals
Alternative Parents
Short-chain aldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
Enal / Organic oxide / Hydrocarbon derivative / Short-chain aldehyde / Aldehyde / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
enal (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
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 07:24 / Updated on September 01, 2017 11:16