Physico-chemical properties and ADME/T profile of designed HupA analoguesa.
| Compound name | Parameters | ||||||
|---|---|---|---|---|---|---|---|
| Rule of five | PSA | QP log Po/w | QPpolrz | QP log BB | QP log Kp | POA | |
| NM14 | No violation | 71.606 | 3.384 | 34.117 | −0.343 | −3.340 | 100.000 |
| NM16 | No violation | 43.172 | 3.184 | 32.668 | 0.184 | −1.947 | 100.000 |
| NM20 | No violation | 73.086 | 3.861 | 39.674 | −0.207 | −2.230 | 100.000 |
| NM22 | No violation | 81.467 | 1.469 | 33.519 | −0.463 | −3.421 | 81.681 |
| NM28 | No violation | 123.117 | 0.857 | 32.679 | −1.123 | −4.762 | 64.640 |
| Huperzine A | No violation | 63.754 | 1.466 | 27.760 | −0.156 | −5.346 | 75.744 |
| MK-801 | No violation | 15.003 | 3.310 | 27.642 | 0.770 | −2.947 | 100.000 |
a
PSA = polar surface area, QP log Po/w = predicted octanol/water partition coefficient, QPpolrz = predicted polarizability, QP log BB = predicted brain/blood partition coefficient, QP log Kp = predicted skin permeability, POA = predicted human oral absorption.