TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE

Identification

Generic Name
TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE
DrugBank Accession Number
DB07672
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 249.424
Monoisotopic: 249.154890896
Chemical Formula
C14H23NOSi
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot AvailableHumans
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
Adverseeffects
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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.
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 alkylarylsilanes. These are organosilicon compounds with the general formula R[Si]R' (R = alkyl, R' = aryl).
Kingdom
Organic compounds
Super Class
Organometallic compounds
Class
Organometalloid compounds
Sub Class
Organosilicon compounds
Direct Parent
Alkylarylsilanes
Alternative Parents
Piperidines / Benzene and substituted derivatives / Trialkyl amine oxides / Trisubstituted amine oxides and derivatives / Organic metalloid salts / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Alkylsilanes
Substituents
Alkylarylsilane / Alkylsilane / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / N-oxide / Organic metalloid salt / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organosilicon compound, piperidine N-oxide (CHEBI:59555)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HDJXTRKZEHHECC-GASCZTMLSA-N
InChI
InChI=1S/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+
IUPAC Name
(1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate
SMILES
[H][C@@]1(CC[N@@+](C)([O-])CC1)[Si](C)(C)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
45480634
PubChem Substance
99444143
ChemSpider
26326662
ChEBI
59555
PDBe Ligand
DP4
PDB Entries
1nd0

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 Solubility0.000713 mg/mLALOGPS
logP0.08ALOGPS
logP2.79ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)3.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.88 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.72 m3·mol-1ChemAxon
Polarizability27.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7212
Blood Brain Barrier+0.972
Caco-2 permeable+0.5719
P-glycoprotein substrateSubstrate0.7482
P-glycoprotein inhibitor INon-inhibitor0.8382
P-glycoprotein inhibitor IINon-inhibitor0.9848
Renal organic cation transporterInhibitor0.6249
CYP450 2C9 substrateNon-substrate0.8472
CYP450 2D6 substrateNon-substrate0.6979
CYP450 3A4 substrateSubstrate0.6516
CYP450 1A2 substrateNon-inhibitor0.8374
CYP450 2C9 inhibitorNon-inhibitor0.8956
CYP450 2D6 inhibitorNon-inhibitor0.8002
CYP450 2C19 inhibitorNon-inhibitor0.788
CYP450 3A4 inhibitorNon-inhibitor0.7566
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9871
Ames testNon AMES toxic0.8096
CarcinogenicityNon-carcinogens0.7718
BiodegradationNot ready biodegradable0.6589
Rat acute toxicity2.6099 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5052
hERG inhibition (predictor II)Inhibitor0.602
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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created on September 15, 2010 21:24 / Updated on June 12, 2020 16:52