NAV

Tricaprylin

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

Identification

Generic Name
Tricaprylin
DrugBank Accession Number
DB12176
Background

Tricaprilin has been used in trials studying the supportive care and treatment of Alzheimer's Disease.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 470.6823
Monoisotopic: 470.360739332
Chemical Formula
C27H50O6
Synonyms
  • Caprylic acid triglyceride
  • Caprylic triglyceride
  • Glycerol tricaprylate
  • Glycerol trioctanoate
  • Tricaprilin
  • Tricaprylyl glycerin
  • Tricaprylyl glycerol
External IDs
  • AC-1202
  • AC-1204
  • Miglyol 808
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 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 triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerolipids
Sub Class
Triradylcglycerols
Direct Parent
Triacylglycerols
Alternative Parents
Tricarboxylic acids and derivatives / Fatty acid esters / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acyl / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
octanoate ester, triglyceride (CHEBI:76978) / Triacylglycerols (C13044)
Affected organisms
Not Available

Chemical Identifiers

UNII
6P92858988
CAS number
538-23-8
InChI Key
VLPFTAMPNXLGLX-UHFFFAOYSA-N
InChI
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
IUPAC Name
1,3-bis(octanoyloxy)propan-2-yl octanoate
SMILES
[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC

References

General References
Not Available
Human Metabolome Database
HMDB0011187
PubChem Compound
10850
PubChem Substance
347828463
ChemSpider
10393
RxNav
1314420
ChEBI
76978
ChEMBL
CHEMBL1406148
ZINC
ZINC000008214697
Wikipedia
Axona

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3Not Yet RecruitingTreatmentAlzheimer's Disease (AD)1
3WithdrawnTreatmentAlzheimer's Disease (AD)1
2CompletedPreventionMigraine1
2CompletedTreatmentAge-Associated Memory Impairment (AAMI)1
2CompletedTreatmentAlzheimer's Disease (AD)1

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 Solubility6.36e-05 mg/mLALOGPS
logP7.41ALOGPS
logP8.25Chemaxon
logS-6.9ALOGPS
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area78.9 Å2Chemaxon
Rotatable Bond Count26Chemaxon
Refractivity130.87 m3·mol-1Chemaxon
Polarizability57.3 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-0608900000-99a189526566c3ebbd7f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016u-0639300000-1f2780e68a2ccb0caf7d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0924000000-e36b8c46d015d4825ab6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-059x-0915000000-05f2563edfd78b37ce5e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0912000000-6f7d49693ae2ab7c514b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8c-1921000000-a0714867977bf4a96810
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]-250.4642949
predicted
DarkChem Lite v0.1.0
[M-H]-250.5974949
predicted
DarkChem Lite v0.1.0
[M-H]-250.3981949
predicted
DarkChem Lite v0.1.0
[M-H]-222.40863
predicted
DeepCCS 1.0 (2019)
[M+H]+250.4295949
predicted
DarkChem Lite v0.1.0
[M+H]+248.5131124
predicted
DarkChem Lite v0.1.0
[M+H]+250.9252949
predicted
DarkChem Lite v0.1.0
[M+H]+225.2885
predicted
DeepCCS 1.0 (2019)
[M+Na]+252.0327949
predicted
DarkChem Lite v0.1.0
[M+Na]+243.8263179
predicted
DarkChem Lite v0.1.0
[M+Na]+251.4457949
predicted
DarkChem Lite v0.1.0
[M+Na]+232.69942
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:32 / Updated at May 01, 2022 19:59