Table 1 Values of various physico-chemical descriptors.
Descriptors | CAA | PIB | MK-0893 | LY2409021 | Recommended range |
|---|---|---|---|---|---|
#star | 0 | 0 | 4 | 0 | 0-5 |
Molecular weight | 373.405 | 498.968 | 588.489 | 294.35 | <500 |
Hydrogen bond donors | 1.25 | 1 | 4.25 | 1 | <5 |
Hydrogen bond acceptors | 7 | 5 | 5.25 | 5.5 | <10 |
logP | 2.618 | 5.485 | 8.18 | -1.062 | <5 |
SASA | 707.226 | 652.412 | 900.01 | 594.833 | 300-1000 |
Oral absorption | 64.462 | 100 | 85.123 | 28.784 | >80% high <25% poor |
CNS activity | 0 | -2 | -2 | -2 | -2 inactive 2 active |
Blood brain barrier partition coefficient | -2.063 | -0.317 | -1.179 | -1.8 | -3.0-1.2 |