Tributyrin

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

Identification

Name
Tributyrin
Accession Number
DB12709
Type
Small Molecule
Groups
Investigational
Description

Tributyrin has been used in trials studying the treatment of Prostate Cancer and Unspecified Adult Solid Tumor, Protocol Specific.

Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 2223 / NSC-661583
Categories
UNII
S05LZ624MF
CAS number
60-01-5
Weight
Average: 302.3633
Monoisotopic: 302.172938564
Chemical Formula
C15H26O6
InChI Key
UYXTWWCETRIEDR-UHFFFAOYSA-N
InChI
InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
IUPAC Name
1,3-bis(butanoyloxy)propan-2-yl butanoate
SMILES
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0031094
KEGG Compound
C13870
PubChem Compound
6050
PubChem Substance
347828907
ChemSpider
13849665
ChEBI
35020
ChEMBL
CHEMBL118722
Wikipedia
Tributyrin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentProstate Cancer / Unspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.317 mg/mLALOGPS
logP2.71ALOGPS
logP2.92ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity75.65 m3·mol-1ChemAxon
Polarizability32.97 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-00di-9100000000-a0f9426f5cd5d1ad3c83
GC-MS Spectrum - EI-BGC-MSsplash10-00di-9110000000-053a735053ae0621fe88
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gi0-5394000000-304f76d016357e821b0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0101-9760000000-6848825de9567ba194e1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0097-9810000000-35b9ece3f31634fc62d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0hg9-9043000000-c4e831f71730d4b8fb4c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-9120000000-8771fa01e9527f035d94
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-9110000000-ca656f812abdec470143

Taxonomy

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
Triacyl-sn-glycerol / Tricarboxylic acid or derivatives / Fatty acid ester / Fatty acyl / Carboxylic acid ester / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
butyrate ester, triglyceride (CHEBI:35020) / Triacylglycerols (C13870) / a triacylglycerol (CPD-13014)

Drug created on October 20, 2016 17:43 / Updated on November 02, 2018 07:28