METHYL 3-HYDROXYBUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL 3-HYDROXYBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1487-49-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15146 |
| IUPAC Name | methyl 3-hydroxybutanoate |
| InChI | InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3 |
| InChI Key | LDLDJEAVRNAEBW-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(=O)OC)O |
| Molecular Formula | C5H10O3 |
| Wikipedia | methyl 3-hydroxybutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.132 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 79.7 |
| 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 C B S g g A I C C A A A B g A I A A C Q C A A A A A A A A A A A A A E A A A A A E B Q A A A A A Q A A F 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 A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 118.063 |
| Exact Mass | 118.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9612 |
| Human Intestinal Absorption | HIA+ | 0.9716 |
| Caco-2 Permeability | Caco2+ | 0.5997 |
| P-glycoprotein Substrate | Non-substrate | 0.6914 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8899 |
| Non-inhibitor | 0.8860 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9324 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7953 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8316 |
| CYP450 2D6 Substrate | Non-substrate | 0.9002 |
| CYP450 3A4 Substrate | Non-substrate | 0.7049 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9174 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9750 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9528 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9342 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9884 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9795 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9821 |
| Non-inhibitor | 0.9718 | |
| AMES Toxicity | Non AMES toxic | 0.9336 |
| Carcinogens | Carcinogens | 0.5137 |
| Fish Toxicity | High FHMT | 0.5706 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5497 |
| Honey Bee Toxicity | High HBT | 0.8053 |
| Biodegradation | Ready biodegradable | 0.8465 |
| Acute Oral Toxicity | III | 0.7947 |
| Carcinogenicity (Three-class) | Non-required | 0.7632 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3049 | LogS |
| Caco-2 Permeability | 0.8267 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5593 | LD50, mol/kg |
| Fish Toxicity | 2.3195 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6965 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy acid - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
From ClassyFire