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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy(S)-oct-1-en-3-ol
Identification
- Name
- (S)-oct-1-en-3-ol
- Accession Number
- DB03025 (EXPT00184)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- (S)-(+)-1-Octen-3-ol
- Categories
- Not Available
- UNII
- 07D31239FH
- CAS number
- 24587-53-9
- Weight
- Average: 128.212
Monoisotopic: 128.120115134 - Chemical Formula
- C8H16O
- InChI Key
- VSMOENVRRABVKN-MRVPVSSYSA-N
- InChI
- InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
- IUPAC Name
- (3S)-oct-1-en-3-ol
- SMILES
- CCCCC[C@H](O)C=C
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
- Not Available
- 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
References
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 1.31 mg/mL ALOGPS logP 2.43 ALOGPS logP 2.49 ChemAxon logS -2 ALOGPS pKa (Strongest Acidic) 17.49 ChemAxon pKa (Strongest Basic) -1.7 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 20.23 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 40.17 m3·mol-1 ChemAxon Polarizability 16.25 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.9902 Blood Brain Barrier + 0.9738 Caco-2 permeable + 0.805 P-glycoprotein substrate Non-substrate 0.5301 P-glycoprotein inhibitor I Non-inhibitor 0.8131 P-glycoprotein inhibitor II Non-inhibitor 0.8647 Renal organic cation transporter Non-inhibitor 0.9016 CYP450 2C9 substrate Non-substrate 0.7934 CYP450 2D6 substrate Non-substrate 0.8568 CYP450 3A4 substrate Non-substrate 0.6318 CYP450 1A2 substrate Inhibitor 0.7335 CYP450 2C9 inhibitor Non-inhibitor 0.8922 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.8568 CYP450 3A4 inhibitor Non-inhibitor 0.9104 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7398 Ames test Non AMES toxic 0.9378 Carcinogenicity Non-carcinogens 0.5423 Biodegradation Ready biodegradable 0.6979 Rat acute toxicity 2.2858 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8163 hERG inhibition (predictor II) Non-inhibitor 0.8304
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty alcohols
- Direct Parent
- Fatty alcohols
- Alternative Parents
- Secondary alcohols / Hydrocarbon derivatives
- Substituents
- Fatty alcohol / Secondary alcohol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Alcohol / Aliphatic acyclic compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- oct-1-en-3-ol (CHEBI:46735) / Hydroxy fatty acids (LMFA01050367)
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:27