Table 5.
Pharmacokinetic prediction of the synthesized compounds by Molinspiration v2016.10.
Compound | miLog Pa | TPSAb | nONc | nOHNHd | nviolation | Nrotbe | Mol Volf | MWtg | %ABSh |
---|---|---|---|---|---|---|---|---|---|
3a | 3.08 | 80.14 | 5 | 1 | 0 | 0 | 256.10 | 315.28 | 81.35% |
3b | 3.73 | 80.14 | 5 | 1 | 0 | 0 | 269.63 | 349.73 | 81.35% |
3c | 3.86 | 80.14 | 5 | 1 | 0 | 0 | 273.98 | 394.18 | 81.35% |
3d | 3.50 | 80.14 | 5 | 1 | 0 | 0 | 272.66 | 329.31 | 81.35% |
3e | 3.59 | 69.29 | 5 | 0 | 0 | 0 | 273.04 | 329.31 | 85.09% |
3f | 3.97 | 69.29 | 5 | 0 | 0 | 1 | 289.84 | 343.34 | 85.09% |
5a | 4.39 | 99.50 | 7 | 0 | 0 | 1 | 334.38 | 411.37 | 74.67% |
5b | 4.02 | 99.50 | 7 | 0 | 0 | 0 | 317.58 | 397.34 | 74.67% |
6 | 4.93 | 106.59 | 7 | 1 | 0 | 2 | 395.84 | 495.87 | 72.23% |
Logarithm of partition coefficient between n-octanol and water (miLogP).
Topological polar surface area (TPSA).
Number of hydrogen bond acceptors (n-ON).
Number of hydrogen bond donors (n-OHNH).
Number of rotatable bonds (n-rotb).
Molecular Volume.
Molecular weight (MWt).
Percentage of absorption (%ABS).