[Methylthio]Acetate
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Identification
- Generic Name
- [Methylthio]Acetate
- DrugBank Accession Number
- DB03517
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 105.136
Monoisotopic: 105.001025094 - Chemical Formula
- C3H5O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMonomeric sarcosine oxidase Not Available Bacillus sp. (strain B-0618) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Straight chain fatty acids
- Alternative Parents
- Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkylthioether / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic anion / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- monocarboxylic acid anion (CHEBI:18071) / a small molecule (S-METHYLTHIOGLYCOLATE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HGTBAIVLETUVCG-UHFFFAOYSA-M
- InChI
- InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
- IUPAC Name
- 2-(methylsulfanyl)acetate
- SMILES
- CSCC([O-])=O
References
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 67.9 mg/mL ALOGPS logP 0 ALOGPS logP 0.39 Chemaxon logS -0.26 ALOGPS pKa (Strongest Acidic) 4.36 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 35.96 m3·mol-1 Chemaxon Polarizability 9.75 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9773 Blood Brain Barrier + 0.9819 Caco-2 permeable + 0.6263 P-glycoprotein substrate Non-substrate 0.8246 P-glycoprotein inhibitor I Non-inhibitor 0.9788 P-glycoprotein inhibitor II Non-inhibitor 0.9915 Renal organic cation transporter Non-inhibitor 0.9158 CYP450 2C9 substrate Non-substrate 0.8119 CYP450 2D6 substrate Non-substrate 0.9023 CYP450 3A4 substrate Non-substrate 0.7182 CYP450 1A2 substrate Non-inhibitor 0.8132 CYP450 2C9 inhibitor Non-inhibitor 0.9401 CYP450 2D6 inhibitor Non-inhibitor 0.9571 CYP450 2C19 inhibitor Non-inhibitor 0.9486 CYP450 3A4 inhibitor Non-inhibitor 0.9903 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9832 Ames test Non AMES toxic 0.9496 Carcinogenicity Carcinogens 0.5278 Biodegradation Ready biodegradable 0.8957 Rat acute toxicity 2.3185 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.929 hERG inhibition (predictor II) Non-inhibitor 0.9793
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.329895 predictedDeepCCS 1.0 (2019) [M+H]+ 127.314224 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.67221 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMonomeric sarcosine oxidase
- Kind
- Protein
- Organism
- Bacillus sp. (strain B-0618)
- Pharmacological action
- Unknown
- General Function
- Sarcosine oxidase activity
- Specific Function
- Catalyzes the oxidative demethylation of sarcosine. Can also oxidize other secondary amino acids such as N-methyl-L-alanine.
- Gene Name
- soxA
- Uniprot ID
- P40859
- Uniprot Name
- Monomeric sarcosine oxidase
- Molecular Weight
- 43181.395 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52