Metabolite Dehydro-aripiprazole unnamed epoxide metabolite
- Name
- Dehydro-aripiprazole unnamed epoxide metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 460.36
Monoisotopic: 459.111647 - Chemical Formula
- C23H23Cl2N3O3
- InChI Key
- ATDQBUMWPPHCEX-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H23Cl2N3O3/c24-17-4-3-5-19(20(17)25)28-11-9-27(10-12-28)8-1-2-13-30-15-6-7-16-18(14-15)26-23(29)22-21(16)31-22/h3-7,14H,1-2,8-13H2,(H,26,29)
- IUPAC Name
- 5-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2H,3H-oxireno[2,3-c]quinolin-2-one
- SMILES
- ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=C3)C3=C(O3)C(=O)N4)CC2)=C1Cl
- Reactions
- Aripiprazole dehydro-aripiprazole
- dehydro-aripiprazole Dehydro-aripiprazole unnamed glutathione conjugate metabolite 1
- dehydro-aripiprazole Dehydro-aripiprazole unnamed epoxide metabolite
- Dehydro-aripiprazole unnamed epoxide metabolite Dehydro-aripiprazole unnamed glutathione conjugate metabolite 2
- Aripiprazole dehydro-aripiprazole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.9899 predictedDeepCCS 1.0 (2019) [M+H]+ 206.34792 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.47902 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0289 mg/mL ALOGPS logP 5.17 ALOGPS logP 4.08 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 11.24 Chemaxon pKa (Strongest Basic) 7.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.34 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 125.78 m3·mol-1 Chemaxon Polarizability 47.95 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon