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Identification
NamePentanedial
Accession NumberDB03266  (EXPT02681)
Typesmall molecule
Groupsexperimental
Description

One 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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsEnolates; Alpha-hydrogen Aldehydes
Substituentsaldehyde
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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 + 0.9602
Blood Brain Barrier + 0.9831
Caco-2 permeable + 0.7255
P-glycoprotein substrate Non-substrate 0.8655
P-glycoprotein inhibitor I Non-inhibitor 0.9149
P-glycoprotein inhibitor II Non-inhibitor 0.9383
Renal organic cation transporter Non-inhibitor 0.8941
CYP450 2C9 substrate Non-substrate 0.8442
CYP450 2D6 substrate Non-substrate 0.8961
CYP450 3A4 substrate Non-substrate 0.7843
CYP450 1A2 substrate Non-inhibitor 0.7545
CYP450 2C9 substrate Non-inhibitor 0.9166
CYP450 2D6 substrate Non-inhibitor 0.9633
CYP450 2C19 substrate Non-inhibitor 0.9441
CYP450 3A4 substrate Non-inhibitor 0.9683
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9402
Ames test AMES toxic 0.9036
Carcinogenicity Carcinogens 0.5089
Biodegradation Ready biodegradable 0.8831
Rat acute toxicity 2.2416 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.825
hERG inhibition (predictor II) Non-inhibitor 0.9762
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.40e+01 g/lALOGPS
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 area34.14ChemAxon
rotatable bond count4ChemAxon
refractivity26.29ChemAxon
polarizability10.33ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3485
PubChem Substance46505521
HETPTD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20