Table 4. In Silico Prediction of Physicochemical Parameters for the Benzylidenemalononitrile and Ethyl 2-Cyano-3-phenylacrylate Derivatives (1–6)a.
| ligand | MW | log P | HBD | HBA | nRB | TPSA |
|---|---|---|---|---|---|---|
| Lipinsli* | ≤500 | ≤5 | ≤5 | ≤10 | ||
| Veber** | ≤10 | |||||
| 1 | 254.33 | 2.31 | 0 | 3 | 7 | ≤140 |
| 2 | 282.38 | 2.79 | 0 | 3 | 9 | 59.3 |
| 3 | 310.43 | 3.25 | 0 | 3 | 9 | 59.3 |
| 4 | 301.38 | 2.75 | 0 | 4 | 10 | 56.8 |
| 5 | 329.43 | 3.21 | 0 | 4 | 10 | 56.8 |
| 6 | 357.49 | 3.65 | 0 | 4 | 10 | 56.8 |
| AG9 | 184.19 | 0.98 | 0 | 3 | 2 | 59.8 |
| A23 | 186.17 | 0.11 | 2 | 4 | 1 | 56.8 |
a
*Lipinski reference values; **Veber reference values; MW, molecular weight; log P, lipophilicity (O/W); HBD, number of hydrogen bond donors; HBA, number of hydrogen bond acceptors; nRB, number of rotatable bonds; TPSA, topological polar surface area (Å2).