TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE
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Identification
- Generic Name
- TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE
- DrugBank Accession Number
- DB07672
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 249.424
Monoisotopic: 249.154890896 - Chemical Formula
- C14H23NOSi
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg gamma-1 chain C region Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1nd0
Clinical Trials
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
Property Value Source Water Solubility 0.000713 mg/mL ALOGPS logP 0.08 ALOGPS logP 2.79 Chemaxon logS -5.5 ALOGPS pKa (Strongest Basic) 4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.06 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 69.72 m3·mol-1 Chemaxon Polarizability 28.03 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7212 Blood Brain Barrier + 0.972 Caco-2 permeable + 0.5719 P-glycoprotein substrate Substrate 0.7482 P-glycoprotein inhibitor I Non-inhibitor 0.8382 P-glycoprotein inhibitor II Non-inhibitor 0.9848 Renal organic cation transporter Inhibitor 0.6249 CYP450 2C9 substrate Non-substrate 0.8472 CYP450 2D6 substrate Non-substrate 0.6979 CYP450 3A4 substrate Substrate 0.6516 CYP450 1A2 substrate Non-inhibitor 0.8374 CYP450 2C9 inhibitor Non-inhibitor 0.8956 CYP450 2D6 inhibitor Non-inhibitor 0.8002 CYP450 2C19 inhibitor Non-inhibitor 0.788 CYP450 3A4 inhibitor Non-inhibitor 0.7566 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9871 Ames test Non AMES toxic 0.8096 Carcinogenicity Non-carcinogens 0.7718 Biodegradation Not ready biodegradable 0.6589 Rat acute toxicity 2.6099 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5052 hERG inhibition (predictor II) Inhibitor 0.602
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-1910000000-88ede6202cdc37b631a5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsIg gamma-1 chain C region
- 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
- 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 at September 15, 2010 21:24 / Updated at June 12, 2020 16:52