Table 4.
Drug likeness predictions and physicochemical–pharmacokinetic/ADME properties of the tested compounds.
| No | MW | Number of HBA a | Number of HBD b | Log Po/w (iLOGP) c |
Log S d | TPSA e | Lipinski, Ghose, Veber, Egan, and Muegge Violations | Bioavailability Score | Drug-Likeness Model Score |
|---|---|---|---|---|---|---|---|---|---|
| 6 | 285.14 | 5 | 1 | −14.56 | Soluble | 49.57 | 0 | 0.55 | −0.94 |
| 7 | 364.04 | 5 | 1 | −10.84 | Soluble | 49.57 | 0 | 0.55 | −0.81 |
| 8 | 442.93 | 5 | 1 | −9.33 | Soluble | 49.57 | 0 | 0.55 | −0.62 |
| 9 | 354.03 | 5 | 1 | −10.27 | Soluble | 49.57 | 0 | 0.55 | −0.45 |
| 16 | 418.28 | 6 | 0 | −9.26 | Soluble | 49.85 | 0 | 0.55 | −0.69 |
| 17 | 487.17 | 6 | 0 | −7.33 | Poorly Soluble | 49.85 | 0 | 0.55 | 0.05 |
| 18 | 504.16 | 6 | 1 | 0.00 | Moderately Soluble | 103.05 | 1 | 0.55 | −0.27 |
| 19 | 457.15 | 5 | 0 | −7.94 | Moderately Soluble | 40.62 | 0 | 0.55 | −0.01 |
| 20 | 526.04 | 5 | 0 | −6.96 | Poorly Soluble |
40.62 | 1 | 0.55 | −0.44 |
| 21 | 425.11 | 6 | 0 | −9.97 | Moderately Soluble | 49.85 | 0 | 0.55 | −0.32 |
| 22 | 447.14 | 5 | 0 | −7.91 | Poorly Soluble | 40.62 | 0 | 0.55 | −0.23 |
| 23 | 414.07 | 4 | 0 | −1.63 | Moderately Soluble | 23.55 | 0 | 0.55 | −0.19 |
| 24 | 287.79 | 3 | 0 | −8.77 | Moderately Soluble | 6.48 | 0 | 0.55 | −1.15 |
| 25 | 360.25 | 4 | 0 | −9.78 | Moderately Soluble | 23.55 | 0 | 0.55 | −0.70 |
| 26 | 429.14 | 4 | 0 | −8.52 | Poorly Soluble | 23.55 | 0 | 0.55 | 0.17 |
(a) Number of hydrogen bond acceptors; (b) number of hydrogen bond donors; (c) lipophilicity; (d) water solubility (SILICOS-IT [S = Soluble]); (e) topological polar surface area (Å2).