Metabolite dehydro-aripiprazole
- Name
- dehydro-aripiprazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2S514OZH3B
- CAS number
- Not Available
- Weight
- Average: 446.37
Monoisotopic: 445.1323825 - Chemical Formula
- C23H25Cl2N3O2
- InChI Key
- CDONPRYEWWPREK-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)
- IUPAC Name
- 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one
- SMILES
- ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=CC(=O)N4)C=C3)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 lauroxil Lauric acid and N-hydroxymethyl-aripiprazole
- N-hydroxymethyl-aripiprazole Aripiprazole and Formaldehyde
- Aripiprazole dehydro-aripiprazole
- N-hydroxymethyl-aripiprazole Aripiprazole and Formaldehyde
- Aripiprazole dehydro-aripiprazole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.1505 predictedDeepCCS 1.0 (2019) [M+H]+ 201.5281 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.16951 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8290042
- BindingDB
- 50395554
- ChEMBL
- CHEMBL161792
- ZINC
- ZINC000003775469
- Predicted Properties
Property Value Source Water Solubility 0.006 mg/mL ALOGPS logP 5.19 ALOGPS logP 4.98 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 13.56 Chemaxon pKa (Strongest Basic) 7.46 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 44.81 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 125.43 m3·mol-1 Chemaxon Polarizability 48.01 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