GLYCEROL TRIBUTYRATE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GLYCEROL TRIBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 60-01-5 |
| Regnum |
184.1903 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6050 |
| IUPAC Name | 2,3-di(butanoyloxy)propyl butanoate |
| 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 |
| InChI Key | UYXTWWCETRIEDR-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC |
| Molecular Formula | C15H26O6 |
| Wikipedia | tributyrin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.367 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 14 |
| Complexity | 304.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A B A B A A A A A C A A A F A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 78.9 |
| Monoisotopic Mass | 302.173 |
| Exact Mass | 302.173 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9426 |
| Human Intestinal Absorption | HIA+ | 0.9656 |
| Caco-2 Permeability | Caco2+ | 0.5725 |
| P-glycoprotein Substrate | Non-substrate | 0.6559 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5784 |
| Inhibitor | 0.5503 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8981 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8398 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9033 |
| CYP450 2D6 Substrate | Non-substrate | 0.8800 |
| CYP450 3A4 Substrate | Non-substrate | 0.5977 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8597 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8444 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9355 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7833 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8882 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8541 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9316 |
| Non-inhibitor | 0.8894 | |
| AMES Toxicity | Non AMES toxic | 0.7544 |
| Carcinogens | Carcinogens | 0.5160 |
| Fish Toxicity | High FHMT | 0.8400 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9868 |
| Honey Bee Toxicity | High HBT | 0.7398 |
| Biodegradation | Ready biodegradable | 0.8346 |
| Acute Oral Toxicity | III | 0.6954 |
| Carcinogenicity (Three-class) | Non-required | 0.5034 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0089 | LogS |
| Caco-2 Permeability | 0.7469 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7727 | LD50, mol/kg |
| Fish Toxicity | 1.3080 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0964 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Glycerolipids |
| Subclass | Triradylcglycerols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triacylglycerols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic 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 - Carbonyl group - Aliphatic acyclic compound |
| 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. |
From ClassyFire