Metabolite P-88
- Name
- P-88
- Description
- Not Available
- Structure
Structure for P-88
- Synonyms
- BENZENEMETHANOL, 4-(3-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)PROPOXY)-3-METHOXY-.ALPHA.-METHYL- / ILOPERIDONE METABOLITE P88
- External IDs
- P 88 / P 88-8991 / P-88 / P-88-8991 / P88 / P88-8991
- UNII
- ARO6P38EJS
- CAS number
- 133454-55-4
- Weight
- Average: 428.504
Monoisotopic: 428.211135585 - Chemical Formula
- C24H29FN2O4
- InChI Key
- SBKZGLWZGZQVHA-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3
- IUPAC Name
- 1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-ol
- SMILES
- COC1=CC(=CC=C1OCCCN1CCC(CC1)C1=NOC2=CC(F)=CC=C12)C(C)O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 7999651
- BindingDB
- 50034056
- ChEMBL
- CHEMBL14394
- Predicted Properties
Property Value Source logP 3.31 Chemaxon pKa (Strongest Acidic) 14.75 Chemaxon pKa (Strongest Basic) 8.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.96 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 117.48 m3·mol-1 Chemaxon Polarizability 47.28 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon