(+/-)-ETHYL-2-HYDROXY-3-METHYLVALERATE
Relevant Data
Food Additives Approved in the United States
General Information
CAS number: | 24323-38-4 |
JECFA number: | 1652 |
FEMA number: | 4269 |
Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
Evaluation year: | 2007 |
ADI: | No safety concern at current levels of intake when used as a flavouring agent |
Report: | TRS 947-JECFA68/ |
Tox Monograph: | FAS 59-JECFA68/ |
Specification: | FAO JECFA Monographs 4- JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF2D Structure | |
CID | 13026600 |
IUPAC Name | ethyl 2-hydroxy-3-methylpentanoate |
InChI | InChI=1S/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3 |
InChI Key | TXLBCYISDOYPIH-UHFFFAOYSA-N |
Canonical SMILES | CCC(C)C(C(=O)OCC)O |
Molecular Formula | C8H16O3 |
Wikipedia | ethyl 2-hydroxy-3-methylvalerate |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 160.213 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 5 |
Complexity | 123.0 |
CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C A A A D R S g g A I C C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B E B I A A A A C Q A A E A A A D A A C I 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 | 46.5 |
Monoisotopic Mass | 160.11 |
Exact Mass | 160.11 |
XLogP3 | None |
XLogP3-AA | 1.6 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 11 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 2 |
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+ | 0.9379 |
Human Intestinal Absorption | HIA+ | 0.9886 |
Caco-2 Permeability | Caco2+ | 0.5601 |
P-glycoprotein Substrate | Non-substrate | 0.7097 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8448 |
Non-inhibitor | 0.5961 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9314 |
Distribution | ||
Subcellular localization | Mitochondria | 0.8541 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8420 |
CYP450 2D6 Substrate | Non-substrate | 0.8978 |
CYP450 3A4 Substrate | Non-substrate | 0.6377 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.8469 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8293 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9408 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9279 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9242 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8683 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9942 |
Non-inhibitor | 0.9302 | |
AMES Toxicity | Non AMES toxic | 0.8020 |
Carcinogens | Carcinogens | 0.5611 |
Fish Toxicity | Low FHMT | 0.6698 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.6556 |
Honey Bee Toxicity | High HBT | 0.8048 |
Biodegradation | Ready biodegradable | 0.8503 |
Acute Oral Toxicity | III | 0.6910 |
Carcinogenicity (Three-class) | Non-required | 0.5974 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -0.2269 | LogS |
Caco-2 Permeability | 1.0416 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.5703 | LD50, mol/kg |
Fish Toxicity | 3.1047 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.0791 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Lipids and lipid-like molecules |
Class | Fatty Acyls |
Subclass | Fatty acid esters |
Intermediate Tree Nodes | Not available |
Direct Parent | Fatty acid esters |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Fatty acid ester - Monosaccharide - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire