ETHYL MALTOL ISOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ETHYL MALTOL ISOBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 852997-28-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587819 |
| IUPAC Name | (2-ethyl-4-oxopyran-3-yl) 2-methylpropanoate |
| InChI | InChI=1S/C11H14O4/c1-4-9-10(8(12)5-6-14-9)15-11(13)7(2)3/h5-7H,4H2,1-3H3 |
| InChI Key | AQLJHZDIKBDZFS-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=C(C(=O)C=CO1)OC(=O)C(C)C |
| Molecular Formula | C11H14O4 |
| Wikipedia | ethyl maltol isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.229 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 337.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 g 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 C I A K D S C A I A C A A g I A A I C A F A A E g A A A A A A A Q C A A A A Q A A I A Y 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 A A A A A = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 210.089 |
| Exact Mass | 210.089 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9145 |
| Human Intestinal Absorption | HIA+ | 0.9545 |
| Caco-2 Permeability | Caco2+ | 0.6444 |
| P-glycoprotein Substrate | Non-substrate | 0.5390 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7644 |
| Non-inhibitor | 0.7282 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9346 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8247 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8390 |
| CYP450 2D6 Substrate | Non-substrate | 0.8311 |
| CYP450 3A4 Substrate | Non-substrate | 0.5569 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5597 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7119 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9372 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5551 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9326 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7456 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9600 |
| Non-inhibitor | 0.9620 | |
| AMES Toxicity | Non AMES toxic | 0.5235 |
| Carcinogens | Non-carcinogens | 0.8293 |
| Fish Toxicity | High FHMT | 0.9010 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9764 |
| Honey Bee Toxicity | High HBT | 0.7371 |
| Biodegradation | Ready biodegradable | 0.6602 |
| Acute Oral Toxicity | III | 0.7642 |
| Carcinogenicity (Three-class) | Non-required | 0.6710 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8388 | LogS |
| Caco-2 Permeability | 0.6911 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3002 | LD50, mol/kg |
| Fish Toxicity | 0.1537 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2064 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrans |
| Subclass | Pyranones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyranones and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyranone - Heteroaromatic compound - Cyclic ketone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone. |
From ClassyFire