2-Hydroxy-4-methylvaleric acid
General Information
| Chemical name | 2-Hydroxy-4-methylvaleric acid |
| CAS number | 498-36-2 |
| COE number | 10118 |
| Flavouring type | substances |
| FL No. | 08.090 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92779 |
| IUPAC Name | 2-hydroxy-4-methylpentanoic acid |
| InChI | InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) |
| InChI Key | LVRFTAZAXQPQHI-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(C(=O)O)O |
| Molecular Formula | C6H12O3 |
| Wikipedia | DL-leucic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.159 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 98.5 |
| 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 C A A A D R S g g A I C C A A A A 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 A Q A A E A A A B A A C I A A A 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 = = |
| Topological Polar Surface Area | 57.5 |
| Monoisotopic Mass | 132.079 |
| Exact Mass | 132.079 |
| 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 | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7151 |
| Human Intestinal Absorption | HIA+ | 0.9686 |
| Caco-2 Permeability | Caco2- | 0.7832 |
| P-glycoprotein Substrate | Non-substrate | 0.6229 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9341 |
| Non-inhibitor | 0.9726 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9711 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8250 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8621 |
| CYP450 2D6 Substrate | Non-substrate | 0.8897 |
| CYP450 3A4 Substrate | Non-substrate | 0.6799 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9322 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9114 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9569 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9547 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9691 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9874 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9942 |
| Non-inhibitor | 0.9417 | |
| AMES Toxicity | Non AMES toxic | 0.9469 |
| Carcinogens | Non-carcinogens | 0.6536 |
| Fish Toxicity | High FHMT | 0.7671 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7614 |
| Honey Bee Toxicity | High HBT | 0.6552 |
| Biodegradation | Ready biodegradable | 0.8550 |
| Acute Oral Toxicity | III | 0.5911 |
| Carcinogenicity (Three-class) | Non-required | 0.7480 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4146 | LogS |
| Caco-2 Permeability | 0.1330 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3595 | LD50, mol/kg |
| Fish Toxicity | 3.3359 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8425 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydroxy fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Branched fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Alpha-hydroxy acid - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. |
From ClassyFire