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Identification
Name2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
Accession NumberDB06901
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cyclopentanols. These are compounds containing a cyclopentane ring that carries an alcohol group.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassSecondary alcohols
Direct ParentCyclopentanols
Alternative Parents
Substituents
  • Cyclopentanol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9897
Blood Brain Barrier+0.9497
Caco-2 permeable+0.7077
P-glycoprotein substrateNon-substrate0.7454
P-glycoprotein inhibitor INon-inhibitor0.7305
P-glycoprotein inhibitor IINon-inhibitor0.8553
Renal organic cation transporterNon-inhibitor0.824
CYP450 2C9 substrateNon-substrate0.8337
CYP450 2D6 substrateNon-substrate0.8722
CYP450 3A4 substrateNon-substrate0.5958
CYP450 1A2 substrateNon-inhibitor0.8699
CYP450 2C9 substrateNon-inhibitor0.9357
CYP450 2D6 substrateNon-inhibitor0.9502
CYP450 2C19 substrateNon-inhibitor0.8974
CYP450 3A4 substrateNon-inhibitor0.9388
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.932
Ames testNon AMES toxic0.8398
CarcinogenicityNon-carcinogens0.8923
BiodegradationReady biodegradable0.5926
Rat acute toxicity1.9996 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7416
hERG inhibition (predictor II)Non-inhibitor0.9449
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.22 mg/mLALOGPS
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 Area37.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.31 m3·mol-1ChemAxon
Polarizability19.16 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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

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