Dioxyselenocysteine

Identification

Generic Name
Dioxyselenocysteine
DrugBank Accession Number
DB02442
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 200.05
Monoisotopic: 200.954029545
Chemical Formula
C3H7NO4Se
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USubtilisin BPN'Not AvailableBacillus amyloliquefaciens
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
Medicalerrors
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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.
DrugInteraction
EltrombopagThe bioavailability of Dioxyselenocysteine can be decreased when combined with Eltrombopag.
Interactions
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Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LQMXQNUAKTVFAG-REOHCLBHSA-N
InChI
InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1
IUPAC Name
(2R)-2-amino-3-selenonylpropanoic acid
SMILES
[H][C@](N)(C[SeH](=O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
17754171
PubChem Substance
46506335
ChemSpider
25057802
PDBe Ligand
SOC
PDB Entries
1ubn

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 Solubility215.0 mg/mLALOGPS
logP-3.2ALOGPS
logP-4.8ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)1.15ChemAxon
pKa (Strongest Basic)7.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.03 m3·mol-1ChemAxon
Polarizability12.78 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6103
Blood Brain Barrier-0.5206
Caco-2 permeable-0.7354
P-glycoprotein substrateNon-substrate0.7986
P-glycoprotein inhibitor INon-inhibitor0.9735
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.96
CYP450 2C9 substrateNon-substrate0.8616
CYP450 2D6 substrateNon-substrate0.8322
CYP450 3A4 substrateNon-substrate0.7324
CYP450 1A2 substrateNon-inhibitor0.9382
CYP450 2C9 inhibitorNon-inhibitor0.9505
CYP450 2D6 inhibitorNon-inhibitor0.9445
CYP450 2C19 inhibitorNon-inhibitor0.9567
CYP450 3A4 inhibitorNon-inhibitor0.9143
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity1.0
Ames testNon AMES toxic0.7222
CarcinogenicityNon-carcinogens0.8105
BiodegradationReady biodegradable0.8068
Rat acute toxicity1.6160 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9748
hERG inhibition (predictor II)Non-inhibitor0.9734
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Targets

Drugtargets
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Kind
Protein
Organism
Bacillus amyloliquefaciens
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides. Has a high substrate specificity to fibrin.
Gene Name
apr
Uniprot ID
P00782
Uniprot Name
Subtilisin BPN'
Molecular Weight
39180.935 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 13:24 / Updated on July 02, 2020 13:16