[Methylthio]Acetate

Identification

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Name
[Methylthio]Acetate
Accession Number
DB03517  (EXPT02243)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 105.136
Monoisotopic: 105.001025094
Chemical Formula
C3H5O2S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMonomeric sarcosine oxidaseNot AvailableBacillus 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5179950
PubChem Substance
46508551
ChemSpider
4352111
ChEBI
18071
HET
MTG
PDB Entries
1el9 / 3ad7 / 3qss

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility67.9 mg/mLALOGPS
logP0ALOGPS
logP0.39ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.96 m3·mol-1ChemAxon
Polarizability9.75 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9773
Blood Brain Barrier+0.9819
Caco-2 permeable+0.6263
P-glycoprotein substrateNon-substrate0.8246
P-glycoprotein inhibitor INon-inhibitor0.9788
P-glycoprotein inhibitor IINon-inhibitor0.9915
Renal organic cation transporterNon-inhibitor0.9158
CYP450 2C9 substrateNon-substrate0.8119
CYP450 2D6 substrateNon-substrate0.9023
CYP450 3A4 substrateNon-substrate0.7182
CYP450 1A2 substrateNon-inhibitor0.8132
CYP450 2C9 inhibitorNon-inhibitor0.9401
CYP450 2D6 inhibitorNon-inhibitor0.9571
CYP450 2C19 inhibitorNon-inhibitor0.9486
CYP450 3A4 inhibitorNon-inhibitor0.9903
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9832
Ames testNon AMES toxic0.9496
CarcinogenicityCarcinogens 0.5278
BiodegradationReady biodegradable0.8957
Rat acute toxicity2.3185 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.929
hERG inhibition (predictor II)Non-inhibitor0.9793
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Straight chain fatty acid / Dialkylthioether / Sulfenyl compound / Thioether / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
monocarboxylic acid anion (CHEBI:18071) / a small molecule (S-METHYLTHIOGLYCOLATE)

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:52