TABLE 3.
Predicted ADMET properties of synthesized analogs
| Compound | Mol. Wt. | cLogP | cLogS | Drug Likeness |
Bad Groups |
# of Rot Bonds |
# of H-B Acceptors |
# of H-B Donors |
Caco2 | Half-Life (hours) |
hERG Inhibition |
Tox Score |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| URB-597 | 338.407 | 4.022 | −6.168 | 1.008 | 0 | 6 | 5 | 3 | −4.985 | 0.85 | 0.714 | 2 |
| AUDA | 392.584 | 6.107 | −6.679 | −0.016 | 0 | 15 | 5 | 3 | −4.760 | 2.838 | 0.601 | 0.878 |
| 4-1 | 483.619 | 5.317 | −6.918 | 0.584 | 0 | 6 | 8 | 1 | −5.12 | 2.05 | 0.106 | 0 |
| 4-2 | 596.957 | 6.757 | −8.513 | 0.740 | 0 | 6 | 8 | 1 | −5.348 | 1.213 | 0.106 | 0 |
| 4-3 | 477.597 | 5.386 | −7.327 | 0.553 | 0 | 6 | 8 | 1 | −5.055 | 2.873 | 0.149 | 0 |
| 4-4 | 495.587 | 5.535 | −7.804 | 0.541 | 0 | 6 | 8 | 1 | −5.252 | 3.20 | 0.255 | 0 |
| 4-5 | 512.039 | 5.980 | −7.900 | 0.644 | 0 | 6 | 8 | 1 | −5.180 | 3.205 | 0.182 | 0 |
| 4-6 | 556.493 | 6.117 | −8.070 | 0.396 | 0 | 6 | 8 | 1 | −5.276 | 3.21 | 0.106 | 0 |
| 4-7 | 491.624 | 5.667 | −7.664 | 0.428 | 0 | 6 | 8 | 1 | −5.216 | 3.71 | 0.182 | 0 |
| 4-8 | 507.623 | 5.356 | −7.277 | 0.382 | 0 | 7 | 9 | 1 | −5.217 | 4.47 | 0.182 | 0 |
| 4-9 | 495.587 | 5.655 | −7.506 | 0.595 | 0 | 6 | 8 | 1 | −5.289 | 7.20 | 0.255 | 0 |
| 4-10 | 512.039 | 6.100 | −8.086 | 0.658 | 0 | 6 | 8 | 1 | −5.231 | 7.44 | 0.182 | 0 |
| 4-11 | 556.493 | 6.237 | −8.273 | 0.409 | 0 | 6 | 8 | 1 | −5.319 | 7.44 | 0.106 | 0 |
| 4-12 | 491.624 | 5.787 | −7.519 | 0.379 | 0 | 6 | 8 | 1 | −5.289 | 7.26 | 0.182 | 0 |
| 4-13 | 507.623 | 5.476 | −7.339 | 0.625 | 0 | 7 | 9 | 1 | −5.225 | 5.78 | 0.182 | 0 |
| 4-14 | 495.587 | 5.655 | −7.844 | 0.911 | 0 | 6 | 8 | 1 | −5.298 | 3.23 | 0.255 | 0 |
| 4-15 | 5112.039 | 6.100 | −8.285 | 1.013 | 0 | 6 | 8 | 1 | −5.141 | 3.23 | 0.182 | 0 |
| 4-16 | 556.493 | 6.237 | −8.476 | 0.722 | 0 | 6 | 8 | 1 | −5.270 | 3.24 | 0.106 | 0 |
| 4-17 | 491.624 | 5.787 | −7.783 | 0.498 | 0 | 6 | 8 | 1 | −5.237 | 3.46 | 0.182 | 0 |
| 4-18 | 507.623 | 5.476 | −7.587 | 0.817 | 0 | 7 | 9 | 1 | −5.195 | 4.20 | 0.182 | 0 |
| 4-19 | 513.577 | 5.805 | −8.010 | 0.511 | 0 | 6 | 8 | 1 | −5.343 | 5.28 | 0.357 | 0 |
| 4-20 | 546.481 | 6.695 | −8.826 | 0.6212 | 0 | 6 | 8 | 1 | −5.346 | 5.28 | 0.182 | 0 |
| 4-21 | 635.389 | 6.967 | −9.177 | 0.362 | 0 | 6 | 8 | 1 | −5.397 | 5.29 | 0.106 | 0 |
| 4-22 | 505.651 | 6.068 | −7.953 | −0.018 | 0 | 6 | 8 | 1 | −5.347 | 5.87 | 0.274 | 0 |
| 4-23 | 537.649 | 5.447 | −7.40 | 0.385 | 0 | 8 | 10 | 1 | −5.262 | 6.69 | 0.371 | 0 |
| 4-24 | 513.577 | 5.925 | −7.285 | 0.662 | 0 | 6 | 8 | 1 | −5.370 | 5.56 | 0.357 | 0 |
| 4-25 | 505.651 | 6.188 | −7.451 | 0.719 | 0 | 6 | 8 | 1 | −5.382 | 5.00 | 0.274 | 0 |
| 4-26 | 531.568 | 5.954 | −8.057 | 0.943 | 0 | 6 | 8 | 1 | −5.391 | 10.10 | 0.310 | 0 |
| 4-27 | 580.923 | 7.289 | −9.402 | 0.9648 | 0 | 6 | 8 | 1 | −5.426 | 10.10 | 0.310 | 0 |
| 4-28 | 519.678 | 6.349 | −7.788 | 0.772 | 0 | 6 | 8 | 1 | −5.361 | 10.10 | 0.255 | 0 |
| 4-29 | 603.840 | 8.500 | −10.319 | 1.060 | 0 | 9 | 8 | 1 | −5.396 | 3.90 | 0.342 | 0 |
| 4-30 | 567.549 | 6.013 | −9.372 | 0.738 | 0 | 6 | 8 | 1 | −5.263 | 4.45 | 0.342 | 2.408 |