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
Structure for Caprylic alcohol (DB12452)
- 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
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- External Links
- Human Metabolome Database
- HMDB0001183
- KEGG Compound
- C00756
- PubChem Compound
- 957
- PubChem Substance
- 347828693
- ChemSpider
- 932
- 1487826
- ChEBI
- 16188
- ChEMBL
- CHEMBL26215
- ZINC
- ZINC000001532735
- PDBe Ligand
- OC9
- Wikipedia
- 1-Octanol
- PDB Entries
- 1znh / 2qhv / 4i76 / 7ao7
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count 2 Completed Treatment Essential Tremor 2 1 Completed Treatment Essential Tremor 2
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
Property Value Source Water Solubility 0.532 mg/mL ALOGPS logP 3.21 ALOGPS logP 2.58 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 16.84 Chemaxon pKa (Strongest Basic) -2 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 6 Chemaxon Refractivity 40.54 m3·mol-1 Chemaxon Polarizability 17.42 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.4230259 predictedDarkChem Lite v0.1.0 [M-H]- 134.4800259 predictedDarkChem Lite v0.1.0 [M-H]- 134.1759259 predictedDarkChem Lite v0.1.0 [M-H]- 134.3016259 predictedDarkChem Lite v0.1.0 [M-H]- 135.49731 predictedDeepCCS 1.0 (2019) [M+H]+ 135.1223259 predictedDarkChem Lite v0.1.0 [M+H]+ 134.5081259 predictedDarkChem Lite v0.1.0 [M+H]+ 134.8468259 predictedDarkChem Lite v0.1.0 [M+H]+ 134.6714259 predictedDarkChem Lite v0.1.0 [M+H]+ 137.95718 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.2915259 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.5202259 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.1523259 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.5505 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:26 / Updated at June 12, 2020 16:53