ETHYL LEVULINATE PROPYLENEGLYCOL KETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ETHYL LEVULINATE PROPYLENEGLYCOL KETAL |
| FEMA Number | 4479 |
| CAS Reg.No.(or other ID) | 57197-36-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 568076 |
| IUPAC Name | ethyl 3-(2-methyl-1,3-dioxan-2-yl)propanoate |
| InChI | InChI=1S/C10H18O4/c1-3-12-9(11)5-6-10(2)13-7-4-8-14-10/h3-8H2,1-2H3 |
| InChI Key | OKTDGFGHVCBBMH-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CCC1(OCCCO1)C |
| Molecular Formula | C10H18O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 202.25 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 185.0 |
| 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 k 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 A 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 Q A B I A A A A i A A A F A A A E A A D K 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 | 44.8 |
| Monoisotopic Mass | 202.121 |
| Exact Mass | 202.121 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9679 |
| Human Intestinal Absorption | HIA+ | 0.9016 |
| Caco-2 Permeability | Caco2+ | 0.6227 |
| P-glycoprotein Substrate | Substrate | 0.5284 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7399 |
| Non-inhibitor | 0.7794 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8042 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7695 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9063 |
| CYP450 2D6 Substrate | Non-substrate | 0.8374 |
| CYP450 3A4 Substrate | Non-substrate | 0.5880 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8091 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8482 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9042 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7735 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8104 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7867 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9467 |
| Non-inhibitor | 0.8265 | |
| AMES Toxicity | Non AMES toxic | 0.7284 |
| Carcinogens | Non-carcinogens | 0.8138 |
| Fish Toxicity | Low FHMT | 0.5269 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9984 |
| Honey Bee Toxicity | High HBT | 0.6942 |
| Biodegradation | Not ready biodegradable | 0.5371 |
| Acute Oral Toxicity | III | 0.7422 |
| Carcinogenicity (Three-class) | Non-required | 0.5773 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8407 | LogS |
| Caco-2 Permeability | 0.8852 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4882 | LD50, mol/kg |
| Fish Toxicity | 1.4557 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9196 | 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 heteromonocyclic compounds |
| Substituents | Ketal - Fatty acid ester - Meta-dioxane - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic 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