Table 3. . Pharmacokinetic parameters important for oral bioavailability and protein-binding parameters of synthesized compounds.
| Comp. | % ABS | n-ROTB | MW | Volume | n-OHNH donors | n-OH acceptors | Lipinski's violation | QPlogPo/w |
|---|---|---|---|---|---|---|---|---|
| Rule |
>80% is high <25% is poor |
0–15 |
<500 |
500.0 to 2000.0 |
<5 |
<10 |
≤1 |
-2.0 to 6.5 |
| 1a |
100 |
1 |
328.4 |
1001.3 |
2 |
2.5 |
0 |
4.1 |
| 2a |
100 |
1 |
328.4 |
998.1 |
2 |
2.5 |
0 |
4.2 |
| 3a |
100 |
0 |
348.8 |
1044.8 |
2 |
2.8 |
0 |
4.5 |
| 4a |
100 |
0 |
391.3 |
1028.2 |
1 |
1.8 |
1 |
5.5 |
| 5a |
100 |
0 |
330.4 |
994.8 |
1 |
1.8 |
1 |
5.2 |
| 6a |
95 |
3 |
404.5 |
1216.2 |
2 |
5.0 |
0 |
4.4 |
| 7a |
100 |
1 |
342.4 |
1054.3 |
1 |
2.5 |
1 |
5.1 |
| 8a |
100 |
1 |
342.4 |
1050.1 |
1 |
2.5 |
1 |
5.1 |
| 9a |
100 |
2 |
358.4 |
1071.6 |
2 |
3.3 |
0 |
4.4 |
| 10a |
100 |
3 |
372.4 |
1146.7 |
2 |
3.3 |
0 |
4.8 |
| 11a |
100 |
0 |
326.4 |
1038.4 |
1 |
1.8 |
1 |
5.3 |
| 12a |
100 |
0 |
346.8 |
1018.9 |
1 |
1.8 |
1 |
5.4 |
| 12a |
100 |
0 |
346.8 |
1011.4 |
1 |
1.8 |
1 |
5.3 |
| 13a |
100 |
0 |
391.3 |
1007.3 |
1 |
1.8 |
1 |
5.3 |
| 14a |
85 |
0 |
330.4 |
989.1 |
1 |
1.8 |
1 |
5.1 |
| 15a |
100 |
1 |
328.4 |
1001.3 |
2 |
2.5 |
0 |
4.1 |
| 16a | 100 | 1 | 328.4 | 1001.3 | 2 | 2.5 | 0 | 4.1 |
% ABS: Percentage of absorption; MW: Molecular weight of the molecule; n-OHNH donors: Number of hydrogen bond donors; n-OH: Number of hydrogen bond acceptors; n-ROTB: Rotatable bonds; QPlogPo/w: Predicted octanol/water partition coefficient; Volume: Total solvent-accessible volume in cubic angstroms using a probe with a 1.4 Å radius.