METHYL LEVULINATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL LEVULINATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 624-45-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 69354 |
| IUPAC Name | methyl 4-oxopentanoate |
| InChI | InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 |
| InChI Key | UAGJVSRUFNSIHR-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CCC(=O)OC |
| Molecular Formula | C6H10O3 |
| Wikipedia | methyl levulinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.143 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 118.0 |
| 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 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 A S A g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A C L 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 | 43.4 |
| Monoisotopic Mass | 130.063 |
| Exact Mass | 130.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9859 |
| Human Intestinal Absorption | HIA+ | 0.9518 |
| Caco-2 Permeability | Caco2+ | 0.7101 |
| P-glycoprotein Substrate | Non-substrate | 0.7340 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8232 |
| Non-inhibitor | 0.7467 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8802 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8365 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8486 |
| CYP450 2D6 Substrate | Non-substrate | 0.8895 |
| CYP450 3A4 Substrate | Non-substrate | 0.5986 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8124 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9538 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9674 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9614 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9832 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9497 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9406 |
| Non-inhibitor | 0.9434 | |
| AMES Toxicity | Non AMES toxic | 0.9660 |
| Carcinogens | Non-carcinogens | 0.5574 |
| Fish Toxicity | Low FHMT | 0.5468 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9357 |
| Honey Bee Toxicity | High HBT | 0.7463 |
| Biodegradation | Ready biodegradable | 0.9500 |
| Acute Oral Toxicity | III | 0.9319 |
| Carcinogenicity (Three-class) | Non-required | 0.7154 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4588 | LogS |
| Caco-2 Permeability | 0.9494 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5028 | LD50, mol/kg |
| Fish Toxicity | 1.4577 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8814 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Gamma-keto acid - Fatty acid methyl ester - Fatty acid ester - Fatty acyl - Methyl ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
From ClassyFire