Table 1.
Calculated physical properties of antimalarial compound panel.
| Compound Name | MW (g/mol) | ClogD (pH 7) | Calc. Sol.a (mM, pH 7) | H-bond Don. | H-bond Acc. | No.Lipinski Violations |
|---|---|---|---|---|---|---|
| CQ | 319.9 | 1.7 | 29 | 1 | 3 | 0 |
| 1 | 377.5 | 2.9 | 4.8 | 1 | 4 | 0 |
| 2 | 369.4 | 2.7 | 1.6 | 1 | 4 | 0 |
| 3 | 353.4 | 2.4 | 2.0 | 1 | 3 | 0 |
| 4 | 367.9 | 4.2 | 0.10 | 1 | 3 | 0 |
| 5 | 422 | 5.5 | 0.0027 | 1 | 4 | 0 |
| 6 | 412 | 3.7 | 0.17 | 1 | 4 | 0 |
| 7 | 462.8 | 4.8 | 0.042 | 2 | 4 | 0 |
| 8 | 411.9 | 4.2 | 0.037 | 1 | 5 | 0 |
| 9 | 368.9 | 3.6 | 0.15 | 1 | 4 | 0 |
| 10 | 413.9 | 3.3 | 0.30 | 2 | 5 | 0 |
| 11 | 467.9 | 4.7 | 0.0064 | 2 | 5 | 0 |
| 12 | 392.3 | 4.5 | 0.030 | 1 | 4 | 0 |
| 13 | 413.9 | 3.5 | 0.24 | 2 | 5 | 0 |
| 14 | 451.9 | 5.4 | 0.0024 | 1 | 4 | 0 |
| 15 | 415.9 | 4.7 | 0.024 | 1 | 4 | 0 |
| 16 | 371.9 | 4.2 | 0.076 | 1 | 4 | 0 |
| 17 | 415.9 | 4.5 | 0.029 | 1 | 4 | 0 |
| 18 | 369.8 | 2.1 | 0.91 | 2 | 5 | 0 |
| 19 | 371.9 | 1.4 | 4.9 | 3 | 5 | 0 |
| 20 | 371.9 | 1.3 | 6.4 | 3 | 5 | 0 |
| Overall Range | 319–468 | 1.3–5.5 | 0.0024–29 | 1–3 | 3–5 | 0 |
a
All calculations were performed using Advanced Chemistry Development Labs (ACD/Labs) physiochemical property prediction software. Calc. Sol = calculated solubility.