Metabolite cevimeline trans-sulfoxide
- Name
- cevimeline trans-sulfoxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 199.313
Monoisotopic: 199.103084861 - Chemical Formula
- C10H17NOS
- InChI Key
- WUTYZMFRCNBCHQ-PSASIEDQSA-N
- InChI
- InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1
- IUPAC Name
- (2R,5'R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]
- SMILES
- C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1
- Reactions
- Cevimeline cevimeline trans-sulfoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.7715199 predictedDarkChem Lite v0.1.0 [M-H]- 141.9318199 predictedDarkChem Lite v0.1.0 [M-H]- 141.9723199 predictedDarkChem Lite v0.1.0 [M-H]- 141.7715199 predictedDarkChem Lite v0.1.0 [M-H]- 141.9318199 predictedDarkChem Lite v0.1.0 [M-H]- 141.9723199 predictedDarkChem Lite v0.1.0 [M-H]- 137.30794 predictedDeepCCS 1.0 (2019) [M-H]- 137.30794 predictedDeepCCS 1.0 (2019) [M+H]+ 142.5448199 predictedDarkChem Lite v0.1.0 [M+H]+ 142.5502199 predictedDarkChem Lite v0.1.0 [M+H]+ 142.6057199 predictedDarkChem Lite v0.1.0 [M+H]+ 142.5448199 predictedDarkChem Lite v0.1.0 [M+H]+ 142.5502199 predictedDarkChem Lite v0.1.0 [M+H]+ 142.6057199 predictedDarkChem Lite v0.1.0 [M+H]+ 139.7035 predictedDeepCCS 1.0 (2019) [M+H]+ 139.7035 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.9893199 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.1101199 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.9181199 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.9893199 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.1101199 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.9181199 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.61604 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.61604 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061079
- ChemSpider
- 75707
- ChEMBL
- CHEMBL1201267
- ZINC
- ZINC000000010163
- PharmGKB
- PA164754754
- Predicted Properties
Property Value Source Water Solubility 2.41 mg/mL ALOGPS logP 1.46 ALOGPS logP 1 Chemaxon logS -1.9 ALOGPS pKa (Strongest Basic) 8.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 12.47 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 55.92 m3·mol-1 Chemaxon Polarizability 21.83 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon