Table 5.
Drug-likeness calculations of compounds 10–22 by using Molinspiration package.
| Comp. | Molinspiration calculations | Calculations of Bioactivity Scores a | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| cLogP | TPSA b | NONI c | Volume | nRotB | GPCRL | ICM | KI | NRL | PI | EI | |
| 10 | 0.895 | 46.533 | 1 | 126.015 | 0 | −0.59 | −0.04 | −1.12 | −0.62 | −0.95 | 0.14 |
| 11 | 1.741 | 63.604 | 1 | 211.979 | 1 | −0.60 | −0.30 | −1.40 | −0.42 | −0.68 | −0.11 |
| 12 | 1.982 | 63.604 | 1 | 228.566 | 1 | −0.58 | −0.41 | −1.35 | −0.32 | −0.60 | −0.14 |
| 13 | 3.483 | 63.604 | 1 | 261.955 | 2 | −0.39 | −0.29 | −1.15 | −0.14 | −0.35 | −0.08 |
| 14 | 3.016 | 66.761 | 2 | 205.442 | 1 | −0.29 | −0.42 | −0.31 | −0.20 | −0.56 | −0.17 |
| 15 | 3.416 | 66.761 | 2 | 222.003 | 1 | −0.29 | −0.49 | −0.30 | −0.17 | −0.56 | −0.21 |
| 16 | 4.48 | 66.761 | 2 | 255.392 | 2 | −0.13 | −0.37 | −0.20 | 0.03 | −0.37 | −0.11 |
| 17 | 2.183 | 100.903 | 2 | 243.409 | 3 | −0.01 | −0.34 | −0.18 | −0.01 | −0.25 | −0.08 |
| 18 | 2.584 | 100.903 | 2 | 259.970 | 3 | −0.04 | −0.41 | −0.21 | −0.01 | −0.27 | −0.14 |
| 19 | 3.647 | 100.903 | 2 | 293.359 | 4 | 0.03 | −0.32 | −0.19 | 0.08 | −0.17 | −0.07 |
| 20 | 2.394 | 63.604 | 1 | 244.803 | 1 | −0.50 | −0.39 | −1.31 | −0.27 | −0.66 | −0.20 |
| 21 | 0.652 | 60.447 | 0 | 195.554 | 1 | −0.26 | −0.20 | −0.85 | −0.27 | −0.49 | 0.04 |
| 22 | 2.394 | 60.447 | 0 | 233.259 | 1 | −0.12 | −0.35 | −0.54 | −0.05 | −0.45 | 0.09 |
| d Etop. | 0.698 | 160.861 | 3 | 493.508 | 5 | 0.18 | −0.48 | −0.38 | −0.33 | 0.12 | 0.30 |
a GPCRL: GPCR ligand; ICM: Ion channel modulator; KI: Kinase inhibitor; NRL: Nuclear receptor ligand; PI: Protease inhibitor; EI: Enzyme inhibitor; b TPSA: Total polar surface area; c NONI: number OH-NH interaction; d Etop: Etoposide.