(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
Thumb
3D
Similar Structures
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

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
2724898
PubChem Substance
46505658
ChemSpider
2007013
ChEBI
46735
HET
3OM
PDB Entries
1gt1 / 1gt3

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 Solubility1.31 mg/mLALOGPS
logP2.43ALOGPS
logP2.49ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.49ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.17 m3·mol-1ChemAxon
Polarizability16.25 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9902
Blood Brain Barrier+0.9738
Caco-2 permeable+0.805
P-glycoprotein substrateNon-substrate0.5301
P-glycoprotein inhibitor INon-inhibitor0.8131
P-glycoprotein inhibitor IINon-inhibitor0.8647
Renal organic cation transporterNon-inhibitor0.9016
CYP450 2C9 substrateNon-substrate0.7934
CYP450 2D6 substrateNon-substrate0.8568
CYP450 3A4 substrateNon-substrate0.6318
CYP450 1A2 substrateInhibitor0.7335
CYP450 2C9 inhibitorNon-inhibitor0.8922
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.8568
CYP450 3A4 inhibitorNon-inhibitor0.9104
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7398
Ames testNon AMES toxic0.9378
CarcinogenicityNon-carcinogens0.5423
BiodegradationReady biodegradable0.6979
Rat acute toxicity2.2858 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8163
hERG inhibition (predictor II)Non-inhibitor0.8304
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 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 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