NAV

[Methylseleno]Acetate

Identification

Generic Name
[Methylseleno]Acetate
DrugBank Accession Number
DB03098
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 152.03
Monoisotopic: 152.945476232
Chemical Formula
C3H5O2Se
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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.
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EltrombopagThe bioavailability of [Methylseleno]Acetate can be decreased when combined with Eltrombopag.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic anion / Organic oxide / Organic oxygen compound / Organooxygen compound / Organoselenium compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
1952
PubChem Substance
46506334
ChemSpider
1876
PDBe Ligand
MSF
PDB Entries
1el8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Count3Chemaxon
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
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.98842
predicted
DeepCCS 1.0 (2019)
[M+H]+132.70674
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.48561
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Monomeric 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52