GLYCERYL TRIPROPANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GLYCERYL TRIPROPANOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 139-45-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8763 |
| IUPAC Name | 2,3-di(propanoyloxy)propyl propanoate |
| InChI | InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3 |
| InChI Key | YZWRNSARCRTXDS-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)OCC(COC(=O)CC)OC(=O)CC |
| Molecular Formula | C12H20O6 |
| Wikipedia | glyceryl tripropanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 260.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 11 |
| Complexity | 266.0 |
| 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 A A A A A A C A A A B 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 | 260.126 |
| Exact Mass | 260.126 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9428 |
| Human Intestinal Absorption | HIA+ | 0.9496 |
| Caco-2 Permeability | Caco2- | 0.5069 |
| P-glycoprotein Substrate | Non-substrate | 0.6911 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5571 |
| Non-inhibitor | 0.5316 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9085 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8582 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9106 |
| CYP450 2D6 Substrate | Non-substrate | 0.8961 |
| CYP450 3A4 Substrate | Non-substrate | 0.6087 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8793 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8486 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9256 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8072 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8677 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7896 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9637 |
| Non-inhibitor | 0.8798 | |
| AMES Toxicity | AMES toxic | 0.5092 |
| Carcinogens | Carcinogens | 0.6242 |
| Fish Toxicity | High FHMT | 0.7385 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7965 |
| Honey Bee Toxicity | High HBT | 0.7550 |
| Biodegradation | Ready biodegradable | 0.7098 |
| Acute Oral Toxicity | IV | 0.6296 |
| Carcinogenicity (Three-class) | Non-required | 0.6128 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2912 | LogS |
| Caco-2 Permeability | 0.3861 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6405 | LD50, mol/kg |
| Fish Toxicity | 1.7994 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5466 | 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 - 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