Table 3.
Absorption, distribution, metabolism, and excretion (ADME) profile of molecules of interest.
| Physicochemical Properties | Lipophilicity | Pharmacokinetics | ||||||
|---|---|---|---|---|---|---|---|---|
| MW (g/mol) | ROTB (n) | HBA (n) | HBD (n) | TPSA (Å) | CLogPo/w | GIA | BBBP | |
| Rule | 500 | 10 | 10 | 5 | 140 | 5 | - | - |
| Zileuton (1) | 236.29 | 3 | 2 | 2 | 94.80 | 1.81 | High | No |
| SAPE (2) | 328.36 | 8 | 5 | 1 | 64.99 | 3.35 | High | Yes |
| 28 | 340.39 | 5 | 4 | 1 | 84.00 | 3.99 | High | No |
| 37 | 282.25 | 6 | 6 | 3 | 122.32 | 0.47 | High | No |
Abbreviations: BBBP, blood–brain barrier permeation; CLog Po/w, logarithm of compound partition coefficient between n-octanol and water; GIA, gastrointestinal absorption; HBA, hydrogen bonds acceptors; HBD, hydrogen bond donors; MW, molecular weight; n, number; ROTB, rotatable bonds; TPSA, topological polar surface area.