PROPYLENEGLYCOL MONO-2-METHYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PROPYLENEGLYCOL MONO-2-METHYLBUTYRATE |
| FEMA Number | 4467 |
| CAS Reg.No.(or other ID) | 923593-56-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23497922 |
| IUPAC Name | 2-hydroxypropyl 2-methylbutanoate |
| InChI | InChI=1S/C8H16O3/c1-4-6(2)8(10)11-5-7(3)9/h6-7,9H,4-5H2,1-3H3 |
| InChI Key | LXVGEWFESLNWRV-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)OCC(C)O |
| Molecular Formula | C8H16O3 |
| Wikipedia | propylene glycol 1-(2-methylbutyrate) |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.213 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 123.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 D R 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 A A A A A C A A A E A A A D A A A A A A A I 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 | 160.11 |
| Exact Mass | 160.11 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9265 |
| Human Intestinal Absorption | HIA+ | 0.9888 |
| Caco-2 Permeability | Caco2+ | 0.6001 |
| P-glycoprotein Substrate | Non-substrate | 0.7221 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7054 |
| Non-inhibitor | 0.5706 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9407 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8053 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8742 |
| CYP450 2D6 Substrate | Non-substrate | 0.8917 |
| CYP450 3A4 Substrate | Non-substrate | 0.6242 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8815 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9356 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9533 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9492 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9296 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9441 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9895 |
| Non-inhibitor | 0.8440 | |
| AMES Toxicity | Non AMES toxic | 0.8270 |
| Carcinogens | Carcinogens | 0.6084 |
| Fish Toxicity | Low FHMT | 0.6465 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9130 |
| Honey Bee Toxicity | High HBT | 0.7585 |
| Biodegradation | Ready biodegradable | 0.8747 |
| Acute Oral Toxicity | IV | 0.5883 |
| Carcinogenicity (Three-class) | Non-required | 0.7204 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9112 | LogS |
| Caco-2 Permeability | 0.7696 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1052 | LD50, mol/kg |
| Fish Toxicity | 2.7300 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3689 | 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