TABLE 4.
Drug likeness properties of compounds 21, 41, 43, 46 and Tofacitinib.
| Compounds | LogD | Lipinski rule a | Lipinski violations a | TPSA | nRot | |||
|---|---|---|---|---|---|---|---|---|
| MW(g/mol) | Log P | nHBA | nHBD | |||||
| 21 | 2.487 | 372.030 | 2.132 | 7 | 2 | Accepted | 84.730 | 6 |
| 41 | 2.170 | 294.120 | 1.869 | 7 | 3 | Accepted | 95.590 | 6 |
| 43 | 0.276 | 442.15 | 0.246 | 11 | 2 | Accepted | 137.7 | 8 |
| 46 | 2.46 | 450.15 | 2.237 | 9 | 2 | Accepted | 122.1 | 8 |
| TOFACITINIB | 1.716 | 312.170 | 1.226 | 7 | 1 | Accepted | 88.910 | 4 |
a
Prediction ADMElab, 2.0 platforms. LogD, LogP at physiological pH7.4, Optimal 1-3; MW, molecular weight, Optimal 100-600; LogP, Log of octanol/water partition coefficient, Optimal 0-3; nHBA, number of hydrogen bond acceptors, Optimal 0-12; nHBD, number of hydrogen bond donors, Optimal 0-7; Lipinski Violations, MW ≤ 500, logP ≤5, nHBA ≤10, nHBD ≤5. If two properties are out of range, poor absorption or permeability is possible, one is acceptable; TPSA , topological polar surface area, Optimal 0-140; nRot, Number of rotatable bonds, Optimal 0-11.