(S)-Methyl lactate
General Information
| Chemical name | (S)-Methyl lactate |
| CAS number | 27871-49-4 |
| Flavouring type | substances |
| FL No. | 09.644 |
| 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 | 94386 |
| IUPAC Name | methyl (2S)-2-hydroxypropanoate |
| InChI | InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m0/s1 |
| InChI Key | LPEKGGXMPWTOCB-VKHMYHEASA-N |
| Canonical SMILES | CC(C(=O)OC)O |
| Molecular Formula | C4H8O3 |
| Wikipedia | (-)-methyl lactate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.105 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 69.3 |
| 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 I A A A A A A A A A A A F A A A A B E A A A A A A A A A A A A A A D 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 | 104.047 |
| Exact Mass | 104.047 |
| XLogP3 | None |
| XLogP3-AA | -0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9236 |
| Human Intestinal Absorption | HIA+ | 0.9569 |
| Caco-2 Permeability | Caco2- | 0.5264 |
| P-glycoprotein Substrate | Non-substrate | 0.7942 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9302 |
| Non-inhibitor | 0.8370 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9341 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8667 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8345 |
| CYP450 2D6 Substrate | Non-substrate | 0.9352 |
| CYP450 3A4 Substrate | Non-substrate | 0.7115 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9593 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9652 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9670 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9847 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9747 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9929 |
| Non-inhibitor | 0.9700 | |
| AMES Toxicity | Non AMES toxic | 0.8631 |
| Carcinogens | Carcinogens | 0.5227 |
| Fish Toxicity | Low FHMT | 0.8500 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9311 |
| Honey Bee Toxicity | High HBT | 0.8248 |
| Biodegradation | Ready biodegradable | 0.8552 |
| Acute Oral Toxicity | III | 0.7552 |
| Carcinogenicity (Three-class) | Non-required | 0.7545 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6367 | LogS |
| Caco-2 Permeability | 0.8570 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3549 | LD50, mol/kg |
| Fish Toxicity | 3.6614 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2845 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid esters |
| Direct Parent | Methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Methyl ester - Secondary alcohol - Monocarboxylic acid or derivatives - 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 methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
From ClassyFire