2-OXO-3-ETHYL-4-BUTANOLIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-OXO-3-ETHYL-4-BUTANOLIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 923291-29-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21885350 |
| IUPAC Name | 4-ethyloxolane-2,3-dione |
| InChI | InChI=1S/C6H8O3/c1-2-4-3-9-6(8)5(4)7/h4H,2-3H2,1H3 |
| InChI Key | PSCSASSBTXTFAN-UHFFFAOYSA-N |
| Canonical SMILES | CCC1COC(=O)C1=O |
| Molecular Formula | C6H8O3 |
| Wikipedia | 2-oxo-3-ethyl-4-butanolide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.127 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 150.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A S 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 Q S g g A I C C A A A B A A I A I C Q C A I A A A A A A A A A A A F A A A A A A B Y A A A Q C A A A E I A A A A A C K A A A 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 = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 128.047 |
| Exact Mass | 128.047 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9708 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5478 |
| P-glycoprotein Substrate | Non-substrate | 0.7090 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6402 |
| Non-inhibitor | 0.9057 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8515 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7256 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8194 |
| CYP450 2D6 Substrate | Non-substrate | 0.8900 |
| CYP450 3A4 Substrate | Non-substrate | 0.7132 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6200 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8832 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9566 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8296 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9803 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8933 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9775 |
| Non-inhibitor | 0.9787 | |
| AMES Toxicity | Non AMES toxic | 0.5666 |
| Carcinogens | Non-carcinogens | 0.8232 |
| Fish Toxicity | High FHMT | 0.7092 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7889 |
| Honey Bee Toxicity | High HBT | 0.7239 |
| Biodegradation | Ready biodegradable | 0.8695 |
| Acute Oral Toxicity | III | 0.8034 |
| Carcinogenicity (Three-class) | Non-required | 0.6350 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3038 | LogS |
| Caco-2 Permeability | 0.9690 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6172 | LD50, mol/kg |
| Fish Toxicity | 1.6055 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8417 | pIGC50, ug/L |
From admetSAR