PROPYLENEGLYCOL DI-2-METHYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PROPYLENEGLYCOL DI-2-METHYLBUTYRATE |
| FEMA Number | 4468 |
| CAS Reg.No.(or other ID) | 155514-30-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57009973 |
| IUPAC Name | 2-(2-methylbutanoyloxy)propyl 2-methylbutanoate |
| InChI | InChI=1S/C13H24O4/c1-6-9(3)12(14)16-8-11(5)17-13(15)10(4)7-2/h9-11H,6-8H2,1-5H3 |
| InChI Key | MDBWDQSQRMQYDX-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)OCC(C)OC(=O)C(C)CC |
| Molecular Formula | C13H24O4 |
| Wikipedia | propylene glycol di(2-methylbutyrate) |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 244.331 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 250.0 |
| 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 D R 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 A A A A A C A A A E A A A C 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 | 52.6 |
| Monoisotopic Mass | 244.167 |
| Exact Mass | 244.167 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9592 |
| Human Intestinal Absorption | HIA+ | 0.9751 |
| Caco-2 Permeability | Caco2+ | 0.5715 |
| P-glycoprotein Substrate | Non-substrate | 0.7667 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5452 |
| Inhibitor | 0.5165 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9279 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8495 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8983 |
| CYP450 2D6 Substrate | Non-substrate | 0.8968 |
| CYP450 3A4 Substrate | Non-substrate | 0.5705 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8488 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8640 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9493 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9030 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8725 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8514 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9828 |
| Non-inhibitor | 0.9057 | |
| AMES Toxicity | Non AMES toxic | 0.7845 |
| Carcinogens | Carcinogens | 0.6197 |
| Fish Toxicity | High FHMT | 0.6086 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5517 |
| Honey Bee Toxicity | High HBT | 0.7559 |
| Biodegradation | Ready biodegradable | 0.9448 |
| Acute Oral Toxicity | IV | 0.6816 |
| Carcinogenicity (Three-class) | Non-required | 0.6224 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2567 | LogS |
| Caco-2 Permeability | 0.5423 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1736 | LD50, mol/kg |
| Fish Toxicity | 1.6109 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4603 | 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