Table 1.
Physicochemical properties of aripiprazole and dehydro-aripiprazole for building PBPK model.
| Parameter | Aripiprazole | Dehydro-aripiprazole | Source/method |
|---|---|---|---|
| logP | 3.60 | 3.40 | Vieira et al.
27
Parameter identification |
| f u | 0.01 | 0.02 | DrugBank Parameter identification |
| MW (g/mol) | 448.4 | 446.4 | DrugBank |
| pKa | 7.46 | 7.46 | DrugBank |
| Solubility (µg/mL) | 4.00 (pH = 7) | 6.00 (pH = 7) | Mihajlovic et al.
28
DrugBank |
| CLH (mL/h/kg) | 47.96 | 40.00 | DrugBank Parameter identification |
| CLR (mL/h/kg) | 0.04 | 0.06 | Mallikaarjun et al.
18
Parameter identification |
Parameter identification refers to the process in which software calculates and determines the parameters that result in the best fit between the simulated values and the observed values.
CLH, specific hepatic clearance, CLR, specific renal clearance, fu, fraction unbound, logP, lipophilicity; MW, molecular weight; pKa, acid dissociation constant.