Metabolite Pizotifen glucuronide
- Name
- Pizotifen glucuronide
- Description
- Not Available
- Structure
Structure for Pizotifen glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 489.58
Monoisotopic: 489.182123516 - Chemical Formula
- C25H31NO7S
- InChI Key
- IHQMERKHASLAPX-UKZGQZPXSA-N
- InChI
- InChI=1S/C25H31NO7S/c1-26(33-23(24(30)31)21(28)20(27)22(29)25(33)32)11-8-15(9-12-26)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-34-18/h2-5,10,13,20-23,25,27-29,32H,6-9,11-12H2,1H3,(H,30,31)/t20-,21-,22+,23-,25?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-(1-methyl-4-{6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}-1lambda4-piperidin-1-yl)-1lambda3-oxane-2-carboxylic acid
- SMILES
- C[N]1(CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2)[O]1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.1425 predictedDeepCCS 1.0 (2019) [M+H]+ 209.0379 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.68993 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00667 mg/mL ALOGPS logP -0.42 ALOGPS logS -4.9 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 131.81 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 148.99 m3·mol-1 Chemaxon Polarizability 51.24 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon