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(S)-oct-1-en-3-ol

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Overview

Structure
DrugBank ID
DB03025
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
(S)-oct-1-en-3-ol
DrugBank Accession Number
DB03025
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 128.212
Monoisotopic: 128.120115134
Chemical Formula
C8H16O
Synonyms
  • (S)-(+)-1-Octen-3-ol
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 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
Alcohol / Aliphatic acyclic compound / Fatty alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
oct-1-en-3-ol (CHEBI:46735) / Hydroxy fatty acids (LMFA01050367)
Affected organisms
Not Available

Chemical Identifiers

UNII
07D31239FH
CAS number
24587-53-9
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

References

General References
Not Available
PubChem Compound
2724898
PubChem Substance
46505658
ChemSpider
2007013
ChEBI
46735
ZINC
ZINC000002026960
PDBe Ligand
3OM
PDB Entries
1gt1 / 1gt3

Clinical Trials

Clinical Trials
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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/MSsplash10-0a59-9000000000-80c938d404068f2c7950
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-8900000000-7aa795f1a99782c577be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9000000000-dc0bc70035bf195ac397
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-9100000000-453142ba934b9a8f8e5e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-3210c964af6a95026ded
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pvi-9000000000-9d39d6fc4db1db400dc3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.7971118
predicted
DarkChem Lite v0.1.0
[M-H]-128.81117
predicted
DeepCCS 1.0 (2019)
[M+H]+133.1443118
predicted
DarkChem Lite v0.1.0
[M+H]+132.33557
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.8286118
predicted
DarkChem Lite v0.1.0
[M+Na]+141.38643
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52