METHYL 3-MERCAPTOPROPIONATE
General Information
| Mainterm | METHYL 3-MERCAPTOPROPIONATE |
| CAS Reg.No.(or other ID) | 2935-90-2 |
| Regnum |
175.105 175.300 175.320 176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 18050 |
| IUPAC Name | methyl 3-sulfanylpropanoate |
| InChI | InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3 |
| InChI Key | LDTLDBDUBGAEDT-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)CCS |
| Molecular Formula | C4H8O2S |
| Wikipedia | methyl 3-mercaptopropionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.166 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 62.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A B 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 Q A A A A A C A C E w A K C C A A A B A Q 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 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 A A A A A A A A = = |
| Topological Polar Surface Area | 27.3 |
| Monoisotopic Mass | 120.025 |
| Exact Mass | 120.025 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9867 |
| Human Intestinal Absorption | HIA+ | 0.9917 |
| Caco-2 Permeability | Caco2+ | 0.6680 |
| P-glycoprotein Substrate | Non-substrate | 0.7797 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8691 |
| Non-inhibitor | 0.9495 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8650 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6068 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7907 |
| CYP450 2D6 Substrate | Non-substrate | 0.8618 |
| CYP450 3A4 Substrate | Non-substrate | 0.6650 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7894 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9589 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9606 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9437 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9802 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9463 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9389 |
| Non-inhibitor | 0.9259 | |
| AMES Toxicity | Non AMES toxic | 0.9463 |
| Carcinogens | Non-carcinogens | 0.6233 |
| Fish Toxicity | Low FHMT | 0.5856 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9319 |
| Honey Bee Toxicity | High HBT | 0.7910 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.5542 |
| Carcinogenicity (Three-class) | Non-required | 0.7468 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8690 | LogS |
| Caco-2 Permeability | 1.3131 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1584 | LD50, mol/kg |
| Fish Toxicity | 2.4608 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1175 | 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 - Monocarboxylic acid or derivatives - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - 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