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Identification
Name2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
Accession NumberDB06901
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 168.2328
Monoisotopic: 168.115029756
Chemical FormulaC10H16O2
InChI KeyNEWBFDLFXDTFGD-AEJSXWLSSA-N
InChI
InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1
IUPAC Name
(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal
SMILES
[H][C@](CC=C)(C=O)[C@@]1([H])CCC[C@]1([H])O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassCyclic Alcohols and Derivatives
Direct parentCyclic Alcohols and Derivatives
Alternative parentsSecondary Alcohols; Polyamines; Enolates; Aldehydes
Substituentsenolate; polyamine; aldehyde
Classification descriptionThis compound belongs to the cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl 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 + 0.9897
Blood Brain Barrier + 0.9497
Caco-2 permeable + 0.7077
P-glycoprotein substrate Non-substrate 0.7454
P-glycoprotein inhibitor I Non-inhibitor 0.7305
P-glycoprotein inhibitor II Non-inhibitor 0.8553
Renal organic cation transporter Non-inhibitor 0.824
CYP450 2C9 substrate Non-substrate 0.8337
CYP450 2D6 substrate Non-substrate 0.8722
CYP450 3A4 substrate Non-substrate 0.5958
CYP450 1A2 substrate Non-inhibitor 0.8699
CYP450 2C9 substrate Non-inhibitor 0.9357
CYP450 2D6 substrate Non-inhibitor 0.9502
CYP450 2C19 substrate Non-inhibitor 0.8974
CYP450 3A4 substrate Non-inhibitor 0.9388
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.932
Ames test Non AMES toxic 0.8398
Carcinogenicity Non-carcinogens 0.8923
Biodegradation Ready biodegradable 0.5926
Rat acute toxicity 1.9996 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7416
hERG inhibition (predictor II) Non-inhibitor 0.9449
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.22e+00 g/lALOGPS
logP1.23ALOGPS
logP1.29ChemAxon
logS-1.6ALOGPS
pKa (strongest acidic)14.82ChemAxon
pKa (strongest basic)-2.8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.3ChemAxon
rotatable bond count4ChemAxon
refractivity48.31ChemAxon
polarizability19.16ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5287452
PubChem Substance99443372
ChemSpider4449831
HET1NB
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Chymotrypsin-like elastase family member 2A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Chymotrypsin-like elastase family member 2A P08217 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04