Table 1.
Predicted Properties for the Purchased Compounds and Known NNRTIs.
| Compound | MWa | QP log Pb | QP log Sc | QP PCacod |
|---|---|---|---|---|
| 1 | 351.9 | 3.0 | -4.2 | 862 |
| 2 | 331.4 | 2.7 | -3.6 | 874 |
| 3 | 333.4 | 3.2 | -5.2 | 1033 |
| 4 | 319.4 | 3.5 | -4.4 | 779 |
| 5 | 336.4 | 3.7 | -4.3 | 827 |
| 6 | 348.8 | 2.5 | -5.8 | 101 |
| 7 | 392.4 | 2.5 | -5.7 | 99 |
| 8 | 329.4 | 1.5 | -3.8 | 175 |
| 9 | 410.9 | 4.0 | -6.0 | 730 |
| nevirapine | 266.3 | 2.5 | -3.2 | 2090 |
| efavirenz | 315.7 | 3.5 | -5.0 | 1585 |
| delavirdine | 456.6 | 2.6 | -5.7 | 218 |
| UC-781 | 335.8 | 5.1 | -5.7 | 6717 |
| rilpivirine | 366.4 | 3.3 | -6.5 | 150 |
| etravirine | 435.3 | 2.7 | -6.7 | 75 |
a
Molecular weight.
b
Predicted octanol/water log P from QikProp.
c
Predicted aqueous solubility from QikProp; S in mol/L.
d
Predicted Caco-2 cell permeability in nm/s from QikProp.