Metabolite Levocetirizine 4-chloro-4'-hydroxybenzhydryl Mercapturate Metabolites (M10a and M10b)
- Name
- Levocetirizine 4-chloro-4'-hydroxybenzhydryl Mercapturate Metabolites (M10a and M10b)
- Description
- Not Available
- Structure
Structure for Levocetirizine 4-chloro-4'-hydroxybenzhydryl Mercapturate Metabolites (M10a and M10b)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 379.86
Monoisotopic: 379.0645069 - Chemical Formula
- C18H18ClNO4S
- InChI Key
- OKZVPXPSRARYOK-DJNXLDHESA-N
- InChI
- InChI=1S/C18H18ClNO4S/c1-11(21)20-16(18(23)24)10-25-17(12-2-6-14(19)7-3-12)13-4-8-15(22)9-5-13/h2-9,16-17,22H,10H2,1H3,(H,20,21)(H,23,24)/t16?,17-/m0/s1
- IUPAC Name
- 3-{[(R)-(4-chlorophenyl)(4-hydroxyphenyl)methyl]sulfanyl}-2-acetamidopropanoic acid
- SMILES
- CC(=O)NC(CS[C@H](C1=CC=C(O)C=C1)C1=CC=C(Cl)C=C1)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.62566 predictedDeepCCS 1.0 (2019) [M+H]+ 186.98366 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.40498 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.28 Chemaxon pKa (Strongest Acidic) 3.67 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 98.1 m3·mol-1 Chemaxon Polarizability 38.76 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon