Metabolite 10-OH-zaltoprofen
- Name
- 10-OH-zaltoprofen
- Description
- Not Available
- Structure
Structure for 10-OH-zaltoprofen
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 300.37
Monoisotopic: 300.082015549 - Chemical Formula
- C17H16O3S
- InChI Key
- LKGZEJBRWPSWLF-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,14,18H,9H2,1H3,(H,19,20)
- IUPAC Name
- 2-{10-hydroxy-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-yl}propanoic acid
- SMILES
- [H]OC(=O)C([H])(C1=C([H])C2=C(SC3=C([H])C([H])=C([H])C([H])=C3C([H])(O)C2([H])[H])C([H])=C1[H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.24838 predictedDeepCCS 1.0 (2019) [M+H]+ 182.1438 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.97194 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0233 mg/mL ALOGPS logP 2.91 ALOGPS logP 3.68 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.92 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 84.42 m3·mol-1 Chemaxon Polarizability 32.01 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon