2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
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Identification
- Generic Name
- 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
- DrugBank Accession Number
- DB06901
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 168.2328
Monoisotopic: 168.115029756 - Chemical Formula
- C10H16O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsin-like elastase family member 2A Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Aldehyde / Aliphatic homomonocyclic compound / Carbonyl group / Cyclic alcohol / Cyclopentanol / Hydrocarbon derivative / Organic oxide
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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][C@](CC=C)(C=O)[C@@]1([H])CCC[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287452
- PubChem Substance
- 99443372
- ChemSpider
- 4449831
- ZINC
- ZINC000003872725
- PDBe Ligand
- 1NB
- PDB Entries
- 1bru
Clinical Trials
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
Property Value Source Water Solubility 4.22 mg/mL ALOGPS logP 1.23 ALOGPS logP 1.29 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 14.93 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 48.31 m3·mol-1 Chemaxon Polarizability 19.09 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9357 CYP450 2D6 inhibitor Non-inhibitor 0.9502 CYP450 2C19 inhibitor Non-inhibitor 0.8974 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0uei-7900000000-5ec1817bf3f2c377cbb2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-6fa12a9cd2b2dde87ddd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-3900000000-07ef57be0fe4a0907fcc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9400000000-8e2f2dd714248df1a89f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00yi-9600000000-879535a0bdd0a6faf07c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-9300000000-09ad3d02946e3dd2cac3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0k96-9100000000-5e475edd2fefe58418da Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.00545 predictedDeepCCS 1.0 (2019) [M+H]+ 137.401 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.54665 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52