This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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
Target Actions Organism AGap junction alpha-1 protein inhibitorHumans - 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
- 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
- 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
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Essential Tremor 2 somestatus stop reason just information to hide 1 Completed Treatment Essential Tremor 2 somestatus stop reason just information to hide
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)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Gap junction protein that acts as a regulator of bladder capacity. A gap junction consists of a cluster of closely packed pairs of transmembrane channels, the connexons, through which materials of low MW diffuse from one cell to a neighboring cell. May play a critical role in the physiology of hearing by participating in the recycling of potassium to the cochlear endolymph. Negative regulator of bladder functional capacity: acts by enhancing intercellular electrical and chemical transmission, thus sensitizing bladder muscles to cholinergic neural stimuli and causing them to contract (By similarity). May play a role in cell growth inhibition through the regulation of NOV expression and localization. Plays an essential role in gap junction communication in the ventricles (By similarity)
- Specific Function
- alpha-tubulin binding
- Gene Name
- GJA1
- Uniprot ID
- P17302
- Uniprot Name
- Gap junction alpha-1 protein
- Molecular Weight
- 43008.005 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 20, 2016 22:26 / Updated at August 26, 2024 19:21