Table 3.
Drug likeness predictions of tested compounds.
| No | MW | Number of HBA a | Number of HBD b | Log Po/w (iLOGP) c |
Log S d | TPSA e | BBB Permeant f |
Lipinski, Ghose, Veber, Egan, and Muegge Violations | Bioavailability Score | Drug-Likeness Model Score |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 374.27 | 2 | 0 | 3.85 | Poorly soluble |
31.23 | No | 0 | 0.55 | −0.43 |
| 2 | 325.40 | 3 | 0 | 3.73 | Moderately Soluble |
40.46 | Yes | 0 | 0.55 | −0.47 |
| 3 | 339.19 | 4 | 2 | 0.00 | Moderately Soluble | 71.69 | Yes | 0 | 0.55 | 0.52 |
| 4 | 311.37 | 3 | 1 | 3.11 | Moderately soluble | 51.46 | Yes | 0 | 0.55 | 0.42 |
| 5 | 211.26 | 1 | 2 | 1.91 | Moderately soluble | 36.02 | Yes | 0 | 0.55 | −0.15 |
(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); (f) Blood Brain Barrier permeant; lipinsky NorO > 10.