PROPYLENE GLYCOL STEARATE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | PROPYLENE GLYCOL MONOOCTADECANOATE |
| Chemical Names: | 2-HYDROXYPROPYL OCTADECANOATE |
| CAS number: | 142-75-6 |
| JECFA number: | 926 |
| FEMA number: | 2942 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/112 |
| Tox Monograph: | FAS 48-JECFA 57/333 (2001) |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/48 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14878 |
| IUPAC Name | 2-hydroxypropyl octadecanoate |
| InChI | InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3 |
| InChI Key | FKOKUHFZNIUSLW-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(C)O |
| Molecular Formula | C21H42O3 |
| Wikipedia | propylene glycol 1-stearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 342.564 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 19 |
| Complexity | 266.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M 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 E A A A A B E B I A A A A C A A A E A A A D A A G I y K 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 = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 342.313 |
| Exact Mass | 342.313 |
| XLogP3 | None |
| XLogP3-AA | 8.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.9436 |
| Human Intestinal Absorption | HIA+ | 0.9870 |
| Caco-2 Permeability | Caco2+ | 0.7170 |
| P-glycoprotein Substrate | Non-substrate | 0.5720 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8130 |
| Non-inhibitor | 0.7050 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8992 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8100 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8688 |
| CYP450 2D6 Substrate | Non-substrate | 0.8817 |
| CYP450 3A4 Substrate | Non-substrate | 0.6158 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7592 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9213 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9293 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9172 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9323 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9778 |
| Non-inhibitor | 0.7028 | |
| AMES Toxicity | Non AMES toxic | 0.9399 |
| Carcinogens | Non-carcinogens | 0.6079 |
| Fish Toxicity | High FHMT | 0.6910 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9920 |
| Honey Bee Toxicity | High HBT | 0.6983 |
| Biodegradation | Ready biodegradable | 0.9414 |
| Acute Oral Toxicity | IV | 0.6314 |
| Carcinogenicity (Three-class) | Non-required | 0.7529 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2460 | LogS |
| Caco-2 Permeability | 0.9090 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2623 | LD50, mol/kg |
| Fish Toxicity | 1.9444 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1440 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire