Table 2.
Calculated parameters for Lipinski’s rule and Veber’s standards for the hybrids 5a, 5f, 8b, 8c, 8e, and 8g.
Comp. | Mwta | nHBAb | nHBDc | LogPd | nVse | nRBf | TPSAg | % ABSh |
---|---|---|---|---|---|---|---|---|
Lipinskii | ≤500 | ≤10 | ≤5 | ≤5 | ≤1 | – | – | – |
Veberj | – | – | – | – | – | ≤10 | ≤140 | – |
5a | 413.36 | 10 | 0 | 3.92 | 0 | 6 | 146.09 | 58.59 |
5f | 398.39 | 8 | 0 | 3.94 | 0 | 6 | 109.50 | 71.22 |
8b | 386.88 | 4 | 0 | 5.38 | 1 | 3 | 50.27 | 91.65 |
8c | 431.33 | 4 | 0 | 5.59 | 1 | 3 | 50.27 | 91.65 |
8e | 366.46 | 4 | 0 | 5.09 | 1 | 3 | 50.27 | 91.65 |
8g | 442.51 | 7 | 0 | 4.15 | 0 | 6 | 77.96 | 82.10 |
Epalrestat | 319.40 | 4 | 1 | 2.76 | 0 | 4 | 89.70 | 78.05 |
Molecular weight.
Number of hydrogen bond acceptors.
Number of hydrogen bond donors.
Lipophilicity (O/W).
Number of Lipinski rule violations.
Number of rotatable bonds.
Topological polar surface area.
Percentage of oral absorption.
Reference values of Lipinski.
Reference values of Veber.