PROPYLENEGLYCOL DIOCTANOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PROPYLENEGLYCOL DIOCTANOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 7384-98-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 94339 |
| IUPAC Name | 2-octanoyloxypropyl octanoate |
| InChI | InChI=1S/C19H36O4/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3 |
| InChI Key | OVYMWJFNQQOJBU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC |
| Molecular Formula | C19H36O4 |
| Wikipedia | propylene glycol dicaprylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 328.493 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 17 |
| Complexity | 302.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 I A A A A C A A A E A A A C 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 | 52.6 |
| Monoisotopic Mass | 328.261 |
| Exact Mass | 328.261 |
| XLogP3 | None |
| XLogP3-AA | 6.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.9673 |
| Human Intestinal Absorption | HIA+ | 0.9688 |
| Caco-2 Permeability | Caco2+ | 0.6511 |
| P-glycoprotein Substrate | Non-substrate | 0.6361 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6135 |
| Inhibitor | 0.5921 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8932 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8578 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8875 |
| CYP450 2D6 Substrate | Non-substrate | 0.8848 |
| CYP450 3A4 Substrate | Non-substrate | 0.5304 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8145 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8806 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9284 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8785 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8268 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8549 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9607 |
| Non-inhibitor | 0.7945 | |
| AMES Toxicity | Non AMES toxic | 0.8545 |
| Carcinogens | Non-carcinogens | 0.5366 |
| Fish Toxicity | High FHMT | 0.8650 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9856 |
| Honey Bee Toxicity | High HBT | 0.7269 |
| Biodegradation | Ready biodegradable | 0.9441 |
| Acute Oral Toxicity | IV | 0.5034 |
| Carcinogenicity (Three-class) | Non-required | 0.6315 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9331 | LogS |
| Caco-2 Permeability | 0.6546 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3364 | LD50, mol/kg |
| Fish Toxicity | 0.8548 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0544 | 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 - Dicarboxylic 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire