Table 4. ADME Properties for 10b and Positive Controlsa.
| property | reference range | 10b | donepezil | β-secretase inhibitor IV |
|---|---|---|---|---|
| molecular weight | 300–1000 | 435.435 | 379.498 | 578.725 |
| SASA | 0–750 | 734.966 | 726.298 | 860.774 |
| FOSA | 7–330 | 324.954 | 410.311 | 391.518 |
| FISA | 0–6 | 139.219 | 58.288 | 123.351 |
| donorHB | 2–20 | 0 | 0 | 4 |
| accptHB | 2–20 | 9.25 | 5.5 | 12.7 |
| QP log Po/w | –2 to 6.5 | 2.77 | 4.436 | 3.543 |
| QP log S | –6.5 to 0.5 | –3.99 | –4.904 | –4.698 |
| QP log HERG | concern below—5 | –6.178 | –6.868 | –7.634 |
| QPPCaco | <25 poor, >500 great | 473.899 | 691.924 | 167.134 |
| QP log BB | –3.0 to 1.2 | –1.396 | –0.021 | –1.597 |
| QPP MDCK | <25 poor, >500 great | 220.701 | 367.58 | 40 |
a
ADME properties were determined using the QikProp module of Schrodinger 10.2 software. Properties: total solvent-accessible surface area (SASA), the hydrophobic component of the SASA (FOSA), the hydrophilic component of the SASA (FISA), the estimated number of hydrogen-bond donor (donorHB) acceptor (accptHB) in aqueous solution. Also, QP log Po/w is the octanol/water partition coefficient, QP log S is aqueous solubility (mol/L), QP log HERG is IC50 value for blockage of HERG K+ channels, QPPCaco is Caco-2 permeability (nm/s), QP log BB is brain/blood partition coefficient, and QPPMDCK is apparent MDCK cell permeability (nm/s). MDCK cells are considered a good mimic for the blood–brain barrier.