Table 3. ADME-T Properties of Synthesized Molecules 4a–4oa.
| molecule | MW | logPo/w | logS | PCaco | PMDCK | #metab | % human oral absorption | AMES toxicity | max. tolerated dose (human) | Minnow toxicity |
|---|---|---|---|---|---|---|---|---|---|---|
| 4a | 457.49 | 5.173 | –7.847 | 422.086 | 194.739 | 0 | 91.265 | no | 0.458 | 1.452 |
| 4b | 536.386 | 5.704 | –8.619 | 387.788 | 469.626 | 0 | 80.758 | no | 0.446 | 0.919 |
| 4c | 536.386 | 5.696 | –8.551 | 431.878 | 530.023 | 0 | 81.551 | no | 0.46 | 0.875 |
| 4d | 491.935 | 5.554 | –8.237 | 396.664 | 377.95 | 0 | 93.012 | no | 0.457 | 1.138 |
| 4e | 491.935 | 5.61 | –8.483 | 436.948 | 499.41 | 0 | 94.092 | no | 0.46 | 1.021 |
| 4f | 475.481 | 5.37 | –8.035 | 445.758 | 373.901 | 0 | 92.841 | no | 0.456 | 1.765 |
| 4g | 473.49 | 4.469 | –7.055 | 213.81 | 93.366 | 1 | 94.818 | no | 0.438 | 1.761 |
| 4h | 473.49 | 4.354 | –7.275 | 147.736 | 62.613 | 1 | 91.268 | no | 0.442 | 2.007 |
| 4i | 487.517 | 5.179 | –7.59 | 447.053 | 207.219 | 1 | 91.75 | no | 0.456 | 1.472 |
| 4j | 487.517 | 5.177 | –7.785 | 411.643 | 189.536 | 1 | 91.096 | no | 0.457 | 1.671 |
| 4k | 471.517 | 5.437 | –8.312 | 420.486 | 193.941 | 1 | 92.783 | no | 0.447 | 1.093 |
| 4l | 502.488 | 4.432 | –7.946 | 54.14 | 21.156 | 1 | 70.965 | no | 0.443 | 0.504 |
| 4m | 526.381 | 5.835 | –8.457 | 430.176 | 768.652 | 0 | 82.331 | no | 0.464 | 0.503 |
| 4n | 526.381 | 6.056 | –9.04 | 446.201 | 1057.187 | 0 | 83.911 | no | 0.462 | 0.67 |
| 4o | 493.471 | 5.57 | –8.418 | 415.555 | 518.208 | 0 | 93.472 | no | 0.453 | 1.541 |
| griseofulvin | 352.771 | 2.185 | –4.759 | 1553.757 | 1853.409 | 3 | 96.857 | no | 1.223 | –0.274 |
a
Acceptable range for properties: 350≤ MW ≥650, −2.0 ≤ logPo/w ≥6.5, −6.5 ≤ logS ≥0.5. PCaco and PMDCK cell permeability: <25 poor, >500 good. Percent human oral absorption >80. #metab: 1 to 8. Max. tolerated dose (MRTD) ≥0.47. Minnow toxicity: log LC50 >−0.3.