Metabolite Silodosin N-dealkylated metabolite

Name
Silodosin N-dealkylated metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 235.206
Monoisotopic: 235.082013119
Chemical Formula
C10H12F3NO2
InChI Key
JPPUDOMDSLXWNA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12F3NO2/c11-10(12,13)7-16-9-4-2-1-3-8(9)15-6-5-14/h1-4H,5-7,14H2
IUPAC Name
2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethan-1-amine
SMILES
NCCOC1=CC=CC=C1OCC(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-2090000000-2ffff9113fadceca0be2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-4445e09c0f2b3555bad3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9040000000-eef851b8255b30dc3eb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-e88d0b01916c6c83abc1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-6910000000-c89a9de192ccca8e4ba9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4900000000-719bb1b4ae4d2d29cf92
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.41583
predicted
DeepCCS 1.0 (2019)
[M+H]+151.77383
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.30247
predicted
DeepCCS 1.0 (2019)
ChemSpider
11480177
ZINC
ZINC000082048441
Predicted Properties
PropertyValueSource
logP1.82Chemaxon
pKa (Strongest Acidic)19.86Chemaxon
pKa (Strongest Basic)9.28Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area44.48 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity52.38 m3·mol-1Chemaxon
Polarizability20.43 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon