Metabolite Licofelone metabolite M2
- Name
- Licofelone metabolite M2
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- N592TK2WFT
- CAS number
- Not Available
- Weight
- Average: 395.879
Monoisotopic: 395.128821282 - Chemical Formula
- C23H22ClNO3
- InChI Key
- QUCLYFKWRYCDCG-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H22ClNO3/c1-23(2)12-18-21(14-6-4-3-5-7-14)22(15-8-9-16(24)19(26)10-15)17(11-20(27)28)25(18)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)
- IUPAC Name
- 2-[6-(4-chloro-3-hydroxyphenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid
- SMILES
- CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC(O)=C(Cl)C=C1
- Reactions
- Licofelone Licofelone metabolite M2
- Licofelone metabolite M2 Licofelone metabolite M3
- Licofelone Licofelone metabolite M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.65346 predictedDeepCCS 1.0 (2019) [M+H]+ 187.04903 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.44247 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00158 mg/mL ALOGPS logP 4.83 ALOGPS logP 5.42 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 4.62 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.46 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 110.77 m3·mol-1 Chemaxon Polarizability 42.66 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon