MALTOL PROPIONATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | MALTOL PROPIONATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 68555-63-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 110543 |
| IUPAC Name | (2-methyl-4-oxopyran-3-yl) propanoate |
| InChI | InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3 |
| InChI Key | NBKYPRRBTKRGLE-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)OC1=C(OC=CC1=O)C |
| Molecular Formula | C9H10O4 |
| Wikipedia | 2-methyl-3-(1-oxopropoxy)-4H-pyran-4-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.175 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 299.0 |
| 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 C A 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 | 182.058 |
| Exact Mass | 182.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9471 |
| Human Intestinal Absorption | HIA+ | 0.9430 |
| Caco-2 Permeability | Caco2+ | 0.6172 |
| P-glycoprotein Substrate | Non-substrate | 0.5715 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6158 |
| Non-inhibitor | 0.8196 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9258 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8180 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8491 |
| CYP450 2D6 Substrate | Non-substrate | 0.8554 |
| CYP450 3A4 Substrate | Non-substrate | 0.6403 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7869 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9512 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6694 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9228 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6888 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9468 |
| Non-inhibitor | 0.9640 | |
| AMES Toxicity | Non AMES toxic | 0.7225 |
| Carcinogens | Non-carcinogens | 0.8686 |
| Fish Toxicity | High FHMT | 0.7930 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9516 |
| Honey Bee Toxicity | High HBT | 0.6814 |
| Biodegradation | Ready biodegradable | 0.8376 |
| Acute Oral Toxicity | III | 0.7265 |
| Carcinogenicity (Three-class) | Non-required | 0.6949 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0782 | LogS |
| Caco-2 Permeability | 0.5316 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3131 | LD50, mol/kg |
| Fish Toxicity | 0.2288 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1720 | 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