Caprylic alcohol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Caprylic alcohol
DrugBank Accession Number
DB12452
Background

Caprylic alcohol has been used in trials studying the treatment of Essential Tremor.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 130.2279
Monoisotopic: 130.135765198
Chemical Formula
C8H18O
Synonyms
  • 1-Octanol
External IDs
  • CO-898
  • FEMA NO. 2800
  • KALCOHL-0898
  • LOROL C 8-98
  • NSC-9823

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
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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
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
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Fatty alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, octanol (CHEBI:16188) / Fatty alcohols (LMFA05000130) / a small molecule (OCTANOL)
Affected organisms
Not Available

Chemical Identifiers

UNII
NV1779205D
CAS number
111-87-5
InChI Key
KBPLFHHGFOOTCA-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
IUPAC Name
octan-1-ol
SMILES
CCCCCCCCO

References

General References
Not Available
Human Metabolome Database
HMDB0001183
KEGG Compound
C00756
PubChem Compound
957
PubChem Substance
347828693
ChemSpider
932
RxNav
1487826
ChEBI
16188
ChEMBL
CHEMBL26215
ZINC
ZINC000001532735
PDBe Ligand
OC9
Wikipedia
1-Octanol
PDB Entries
1znh / 2qhv / 4i76 / 7ao7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentTremor, Essential2
1CompletedTreatmentTremor, Essential2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.532 mg/mLALOGPS
logP3.21ALOGPS
logP2.58ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.54 m3·mol-1ChemAxon
Polarizability17.42 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-000i-5900000000-59b9ec306348e1865f09
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-526bd5ff898735941865
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-ed86628388cb3c552567
GC-MS Spectrum - EI-BGC-MSsplash10-0a5c-9000000000-c3c8bc3975b42de9ece6
GC-MS Spectrum - CI-BGC-MSsplash10-00di-9100000000-6cd9a9930b3570fde113
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-d1965ae83320e5d704c6
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-202f21207fb4ff7503db
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-5900000000-59b9ec306348e1865f09
Mass Spectrum (Electron Ionization)MSsplash10-0a4l-9000000000-488fab659a66bd1eec35
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-0a4l-9000000000-6c24a195ead52015ab15
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-0a4l-9000000000-ed86628388cb3c552567
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-0a5c-9000000000-9f096bbb3c502edd6f29
MS/MS Spectrum - CI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-00di-9100000000-27b72e14fa035483f4ca
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-052f-9000000000-06bff4e0fa2b050c87a1
MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , PositiveLC-MS/MSsplash10-0a4l-9000000000-202f21207fb4ff7503db
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
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Drug created on October 20, 2016 22:26 / Updated on June 12, 2020 16:53