TABLE 4.
Comprehensive prediction of the absorption, distribution, metabolism, excretion, and toxicity (ADME) profiles of synthesized hybrids 5a-k compared to Novobiocin.
| Comp. ID | PSA | PPB a | Absorption levelb | CYP2D6 predictionc | BBB leveld | Solubility levele | AlogP98 |
|---|---|---|---|---|---|---|---|
| 5a | 124.499 | Yes | 2 | No | 4 | 2 | 5.027 |
| 5b | 124.499 | Yes | 2 | No | 4 | 1 | 6.356 |
| 5c | 210.145 | No | 3 | No | 4 | 2 | 4.816 |
| 5d | 124.499 | Yes | 2 | No | 4 | 1 | 6.524 |
| 5e | 124.499 | Yes | 2 | No | 4 | 1 | 6.356 |
| 5f | 124.499 | Yes | 2 | No | 4 | 2 | 5.999 |
| 5g | 124.499 | Yes | 2 | No | 4 | 1 | 6.356 |
| 5h | 142.359 | Yes | 2 | No | 4 | 2 | 4.994 |
| 5i | 131.204 | Yes | 2 | No | 4 | 2 | 5.351 |
| 5j | 142.359 | Yes | 2 | No | 4 | 2 | 4.994 |
| 5k | 124.499 | Yes | 2 | Yes | 4 | 2 | 5.438 |
| Nov | 194.834 | No | 3 | No | 4 | 1 | 3.696 |
a
PPB, plasma protein binding, No means less than 90%, Yes means > 90%.
b
Absorption level, 0 = good, 1 = moderate, 2 = poor, 3 = very poor.
c
CYP2D6, cytochrome P2D6, Yes = inhibitor, No = non inhibitor.
d
BBB, level, blood–brain barrier level, 0 = very high, 1 = high, 2 = medium, 3 = low, 4 = very low.
e
Solubility level, 1 = very low, 2 = low, 3 = good, 4 = optimal.