Table 2.
ADME Properties (Absorption, Distribution, Metabolism, Excretion) of EP2 Allosteric Potentiators Predicted by QikPropa
| MW |
QPlogPo/w |
QPlogS |
QPPCaco |
QPPMDCK |
QPlogBB |
CNS |
RO3 |
RO5 |
|
|---|---|---|---|---|---|---|---|---|---|
| range or recommended valuesb | |||||||||
| compd | <500 | −2.0 to 65. | −6.5 to 0.5 | <25 poor/>500 great | <25 poor/>500 great | −3.0 to 1.2 | −2 to + 2 | 0 best/3 poor | 0 best/≥4 poor |
| CID890517 (TG6–270) | 298.359 | 2.277 | −2.807 | 6823.583 | 6570.798 | 0.529 | 2 | 0 | 0 |
| CID2340325 | 294.396 | 2.821 | −2.917 | 8918.539 | 5266.293 | 0.526 | 2 | 0 | 0 |
| CID953673 (TG6–133-1) | 312.386 | 4.611 | −5.784 | 3847.153 | 3837.694 | 0.144 | 1 | 1 | 0 |
| CID1254488 | 372.85 | 2.653 | −4.054 | 6823.844 | 6405.129 | 0.503 | 2 | 0 | 1 |
| TG6–127-1 | 312.386 | 4.602 | −5.753 | 4095.364 | 4106.024 | 0.172 | 1 | 1 | 0 |
| TG6–127-2 | 312.386 | 4.676 | −5.868 | 4099.12 | 3657.917 | 0.145 | 1 | 1 | 0 |
| TG6–264 | 313.374 | 3.146 | −3.807 | 823.019 | 801.774 | 0.473 | 2 | 0 | 0 |
| TG6–268 | 300.332 | 3.326 | −4.323 | 3851.291 | 3842.16 | 0.169 | 1 | 0 | 0 |
| CID2992168 | 369.343 | 2.391 | −4.04 | 7665.817 | 10 000 | 0.632 | 2 | 0 | 1 |
| CID891729 | 309.29 | 3.149 | −4.384 | 9130.118 | 10 000 | 0.708 | 2 | 0 | 0 |
| CID852313 | 315.432 | 2.619 | −3.602 | 9425.404 | 7241.735 | 0.593 | 2 | 0 | 0 |
| CID852308 | 349.877 | 2.854 | −3.761 | 9016.764 | 10 000 | 0.728 | 2 | 0 | 0 |
| CID3239428 | 367.37 | 2.442 | −4.106 | 7665.817 | 10 000 | 0.632 | 2 | 0 | 1 |
| CID630454 | 361.443 | 2.654 | −5.022 | 7713.944 | 4501.848 | 0.441 | 0 | 0 | 1 |
| CID2992722 | 458.482 | 3.033 | −5.651 | 7663.333 | 10 000 | 0.613 | 2 | 0 | 1 |
| CID2987851 | 382.385 | 1.597 | −3.518 | 7663.333 | 10 000 | 0.627 | 2 | 0 | 1 |
MW = Molecular weight. QPlogPo/w = Predicted octanol/water partition coefficient. QPlogS = Predicted aqueous solubility, logS. S in mol/L is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid. QPPCaco = Predicted apparent Caco-2 cell permeability in nm/s. Caco-2 cells are considered a model for the gut-blood barrier. QPPMDCK = Predicted apparent MDCK cell permeability in nm/s. MDCK cells are considered a mimic for the blood-brain barrier. QPlogBB = Predicted brain/blood partition coefficient. CNS = Predicted central nervous system (CNS) activity on a −2 (inactive) to +2 (active) scale. RO3 = Predicated Jorgensen rule of three, an indication of oral availability. RO5 = Predicted Lipinski rule of five, an indication of drug-likeness.
Range is for 95% of known drugs.