Table 1.
List of compounds and relevant physicochemical properties.
| Compound | Structure | Molecular Weight (Free Base) |
Class | pKa | LogD (pH 7.4) |
| Axitinib |
|
386.47 | Basic | 4.85 (B1), 11.93 (A1) | 3.57 |
| Clozapine |
|
326.83 | Basic | 3.96 (B1), 7.62 (B2) | 2.78 |
| Dasatinib |
|
488.01 | Basic | 3.01 (B1), 6.93 (B2), 10.65 (A1) | 2.98 |
| Dexamethasone |
|
392.47 | Neutral | NA | 1.99 |
| Erlotinib |
|
393.44 | Basic | 5.37 (B1) | 3.21 |
| Fluconazole |
|
306.28 | Basic | 2.56 (B1), 2.94 (B2), 11.01 (A1) | 0.52 |
| Fluphenazine |
|
437.53 | Basic | 3.57 (B1), 7.63 (B2) | 3. 75 |
| Imatinib |
|
493.62 | Basic | 1.93 (B1), 3.16 (B2), 4.12 (B3), 7.89 (B4) | 2. 42 |
| Ketoconazole |
|
551.48 | Basic | 3.35 (B1), 6.38 (B2) | 3.59 |
| Lapatinib |
|
581.06 | Basic | 4.57 (B1), 5.87 (B2) | 3.81 |
| Propranolol |
|
259.35 | Basic | 9.58 (B1) | 1.18 |
| Sildenafil |
|
474.58 | Basic | 6.5 (B1), 9.2 (A1) | 2.81 |
| Sulfamethoxazole |
|
253.28 | Acidic | 1.55 (B1), 5.62 (A1) | -0.62 |
| Sunitinib |
|
398.48 | Basic | 8.89 (B1) | 2.43 |
| Tolbutamide |
|
270.35 | Acidic | 5.52 (A1) | 0.32 |
| Nelfinavir |
|
567.79 | Acidic | 9.32 (A1)* 8.18 (B1)* |
4.72* |
| Ritonavir |
|
720.95 | Acidic | 2.84 (B1)* | 5.22* |
Note: B1, B2, B3, and B4 denote different basic sites within the same molecule; A1 denotes the first acidic site (if more than one is present). pKa for fluconazole and sildenafil were obtained from the study by Corrêa et al. 2012 [38] and Akula & Lakshmi 2018 [39], respectively. *Data sourced from https://go.drugbank.com.