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Not Available
Identification
NamePentanedial
Accession NumberDB03266  (EXPT02681)
TypeSmall Molecule
GroupsExperimental
DescriptionOne of the protein CROSS-LINKING REAGENTS that is used as a disinfectant for sterilization of heat-sensitive equipment and as a laboratory reagent, especially as a fixative. [PubChem]
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIIT3C89M417N
CAS numberNot Available
WeightAverage: 100.1158
Monoisotopic: 100.0524295
Chemical FormulaC5H8O2
InChI KeySXRSQZLOMIGNAQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
IUPAC Name
pentanedial
SMILES
O=CCCCC=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9602
Blood Brain Barrier+0.9831
Caco-2 permeable+0.7255
P-glycoprotein substrateNon-substrate0.8655
P-glycoprotein inhibitor INon-inhibitor0.9149
P-glycoprotein inhibitor IINon-inhibitor0.9383
Renal organic cation transporterNon-inhibitor0.8941
CYP450 2C9 substrateNon-substrate0.8442
CYP450 2D6 substrateNon-substrate0.8961
CYP450 3A4 substrateNon-substrate0.7843
CYP450 1A2 substrateNon-inhibitor0.7545
CYP450 2C9 inhibitorNon-inhibitor0.9166
CYP450 2D6 inhibitorNon-inhibitor0.9633
CYP450 2C19 inhibitorNon-inhibitor0.9441
CYP450 3A4 inhibitorNon-inhibitor0.9683
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9402
Ames testAMES toxic0.9036
CarcinogenicityCarcinogens 0.5089
BiodegradationReady biodegradable0.8831
Rat acute toxicity2.2416 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.825
hERG inhibition (predictor II)Non-inhibitor0.9762
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility64.0 mg/mLALOGPS
logP0.93ALOGPS
logP-0.27ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)14.48ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity26.29 m3·mol-1ChemAxon
Polarizability10.33 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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)splash10-0006-9000000000-c4b5ba9226999878f5b6View in MoNA
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Comments
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23