PROPYL PYRUVATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PROPYL PYRUVATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 20279-43-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 523918 |
| IUPAC Name | propyl 2-oxopropanoate |
| InChI | InChI=1S/C6H10O3/c1-3-4-9-6(8)5(2)7/h3-4H2,1-2H3 |
| InChI Key | ILPVOWZUBFRIAX-UHFFFAOYSA-N |
| Canonical SMILES | CCCOC(=O)C(=O)C |
| Molecular Formula | C6H10O3 |
| Wikipedia | propyl pyruvate |
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 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 A A A A A Q C 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 A A A = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 130.063 |
| Exact Mass | 130.063 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| 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+ | 0.9803 |
| Human Intestinal Absorption | HIA+ | 0.9874 |
| Caco-2 Permeability | Caco2+ | 0.6623 |
| P-glycoprotein Substrate | Non-substrate | 0.7431 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6969 |
| Non-inhibitor | 0.7538 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9022 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8696 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8887 |
| CYP450 2D6 Substrate | Non-substrate | 0.8981 |
| CYP450 3A4 Substrate | Non-substrate | 0.5935 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6777 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8865 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9401 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8974 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9543 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8376 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9758 |
| Non-inhibitor | 0.8906 | |
| AMES Toxicity | Non AMES toxic | 0.9105 |
| Carcinogens | Carcinogens | 0.5299 |
| Fish Toxicity | Low FHMT | 0.7918 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7852 |
| Honey Bee Toxicity | High HBT | 0.6940 |
| Biodegradation | Ready biodegradable | 0.9814 |
| Acute Oral Toxicity | IV | 0.5458 |
| Carcinogenicity (Three-class) | Non-required | 0.5467 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4197 | LogS |
| Caco-2 Permeability | 0.9269 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2401 | LD50, mol/kg |
| Fish Toxicity | 1.7991 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7937 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Alpha-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-keto acid - 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 alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. |
From ClassyFire