GLYCERYL MONOACETATE
General Information
Evaluations
| Evaluation year: | 1979 |
| ADI: | NOT SPECIFIED |
| Meeting: | 23 |
| Specs Code: | O |
| Comments: | Group ADI; included in the ADI for glycerol, glyceryl diacetate and glyceryl triacetate |
| Report: | TRS 648-JECFA 23/17 |
| Tox Monograph: | NOT PREPARED |
| Specification: | NOT PREPARED |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 33510 |
| IUPAC Name | 2,3-dihydroxypropyl acetate |
| InChI | InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3 |
| InChI Key | KMZHZAAOEWVPSE-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCC(CO)O |
| Molecular Formula | C5H10O4 |
| Wikipedia | glyceryl 1-acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.131 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 91.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A C B S g g A I C C A A A B g A I A A C Q C A A A A A A A A A A A A A A A A A A B E A A A A A A C Q A A B A A A D 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 | 66.8 |
| Monoisotopic Mass | 134.058 |
| Exact Mass | 134.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.5449 |
| Human Intestinal Absorption | HIA+ | 0.8425 |
| Caco-2 Permeability | Caco2- | 0.8175 |
| P-glycoprotein Substrate | Non-substrate | 0.5261 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8992 |
| Non-inhibitor | 0.9426 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9253 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8008 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8551 |
| CYP450 2D6 Substrate | Non-substrate | 0.8768 |
| CYP450 3A4 Substrate | Non-substrate | 0.7468 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8528 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9462 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9502 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9423 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9611 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9782 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9886 |
| Non-inhibitor | 0.9242 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Non-carcinogens | 0.7605 |
| Fish Toxicity | High FHMT | 0.6047 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9228 |
| Honey Bee Toxicity | High HBT | 0.6638 |
| Biodegradation | Ready biodegradable | 0.8876 |
| Acute Oral Toxicity | IV | 0.4926 |
| Carcinogenicity (Three-class) | Non-required | 0.7749 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1278 | LogS |
| Caco-2 Permeability | -0.3639 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3936 | LD50, mol/kg |
| Fish Toxicity | 2.6895 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2069 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Glycerolipids |
| Subclass | Monoradylglycerols |
| Intermediate Tree Nodes | Monoacylglycerols |
| Direct Parent | 1-monoacylglycerols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1-acyl-sn-glycerol - Secondary alcohol - Carboxylic acid ester - 1,2-diol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. |
From ClassyFire