[Methylseleno]Acetate

Identification

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Name
[Methylseleno]Acetate
Accession Number
DB03098  (EXPT02237)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 152.03
Monoisotopic: 152.945476232
Chemical Formula
C3H5O2Se
InChI Key
UOULLTHLSZQUIN-UHFFFAOYSA-M
InChI
InChI=1S/C3H6O2Se/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
IUPAC Name
2-(methylselanyl)acetate
SMILES
C[Se]CC([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
DrugInteraction
EltrombopagThe bioavailability of [Methylseleno]Acetate can be decreased when combined with Eltrombopag.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1952
PubChem Substance
46506334
ChemSpider
1876
HET
MSF
PDB Entries
1el8

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 Solubility107.0 mg/mLALOGPS
logP-0.19ALOGPS
logP-0.15ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.28 m3·mol-1ChemAxon
Polarizability8.99 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9583
Blood Brain Barrier+0.98
Caco-2 permeable+0.6263
P-glycoprotein substrateNon-substrate0.802
P-glycoprotein inhibitor INon-inhibitor0.9811
P-glycoprotein inhibitor IINon-inhibitor0.9876
Renal organic cation transporterNon-inhibitor0.9054
CYP450 2C9 substrateNon-substrate0.8149
CYP450 2D6 substrateNon-substrate0.9003
CYP450 3A4 substrateNon-substrate0.7048
CYP450 1A2 substrateNon-inhibitor0.8031
CYP450 2C9 inhibitorNon-inhibitor0.9456
CYP450 2D6 inhibitorNon-inhibitor0.9545
CYP450 2C19 inhibitorNon-inhibitor0.9472
CYP450 3A4 inhibitorNon-inhibitor0.9902
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9875
Ames testNon AMES toxic0.9411
CarcinogenicityCarcinogens 0.5497
BiodegradationReady biodegradable0.9804
Rat acute toxicity2.1303 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9124
hERG inhibition (predictor II)Non-inhibitor0.9809
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 carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acids
Direct Parent
Carboxylic acids
Alternative Parents
Selenoethers / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
Substituents
Selenoether / Monocarboxylic acid or derivatives / Carboxylic acid / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organoselenium compound / Organooxygen compound / Carbonyl group / Organic anion
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

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 05:44