2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL

Identification

Name
2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
Accession Number
DB06901
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 168.2328
Monoisotopic: 168.115029756
Chemical Formula
C10H16O2
InChI Key
NEWBFDLFXDTFGD-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][[email protected]](CC=C)(C=O)[[email protected]@]1([H])CCC[[email protected]]1([H])O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UChymotrypsin-like elastase family member 2ANot 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

General References
Not Available
External Links
PubChem Compound
5287452
PubChem Substance
99443372
ChemSpider
4449831
HET
1NB
PDB Entries
1bru

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 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 RuleNoChemAxon
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 inhibitorNon-inhibitor0.9357
CYP450 2D6 inhibitorNon-inhibitor0.9502
CYP450 2C19 inhibitorNon-inhibitor0.8974
CYP450 3A4 inhibitorNon-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
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as cyclopentanols. These are compounds containing a cyclopentane ring that carries an alcohol group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Cyclopentanols
Alternative Parents
Cyclic alcohols and derivatives / Organic oxides / Hydrocarbon derivatives / Aldehydes
Substituents
Cyclopentanol / Cyclic alcohol / Organic oxide / Hydrocarbon derivative / Carbonyl group / Aldehyde / Aliphatic homomonocyclic compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Acts upon elastin.
Gene Name
CELA2A
Uniprot ID
P08217
Uniprot Name
Chymotrypsin-like elastase family member 2A
Molecular Weight
28887.5 Da
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:10592235]

Drug created on September 15, 2010 15:17 / Updated on December 01, 2017 15:43