Table 4. Statistical Values of Estimated Physicochemical and PK Parameters along with Recommended Range for Every Propertya,b,c,d,e,f.
| entry ID | log Po/w (−2.0 to 6.5) | log S (−6.5 to 0.5) | PCaco (<25 poor, >500 great) | log B (−3.0 to 1.2) | PMDCK (<25 poor, >500 great) | PSA (7–200) |
|---|---|---|---|---|---|---|
| 1 | 3.867 | –4.22 | 5470.935 | 0.205 | 3105.326 | 12.535 |
| 2 | 3.843 | –3.999 | 5468.465 | 0.215 | 3103.81 | 12.542 |
| 3 | 4.042 | –4.029 | 5472.442 | 0.212 | 3106.251 | 12.536 |
| 4 | 4.23 | –5.499 | 2063.626 | –0.259 | 1082.502 | 25.702 |
| 5 | 3.939 | –5.657 | 2064.133 | 0.083 | 4862.632 | 25.696 |
| 6 | 4.079 | –5.889 | 2063.853 | 0.153 | 7042.134 | 25.7 |
| 7 | 4.329 | –4.551 | 2905.022 | 0.312 | 10 000 | 23.127 |
| 8 | 4.037 | –4.408 | 2593.899 | 0.266 | 9017.424 | 26.184 |
| 9 | 4.432 | –4.585 | 3163.218 | 0.273 | 10 000 | 22.569 |
| 10 | 3.789 | –4.574 | 1861.984 | 0.121 | 6298.588 | 36.911 |
| 11 | 3.869 | –3.823 | 3288.081 | 0.417 | 10 000 | 28.123 |
| 12 | 2.524 | –4.199 | 492.638 | –0.524 | 1523.817 | 64.054 |
| 13 | 3.257 | –4.69 | 1153.88 | –0.177 | 3822.977 | 50.639 |
| 14 | 3.432 | –4.485 | 1806.434 | 0.077 | 6096.523 | 37.382 |
| 15 | 3.427 | –4.89 | 1516.17 | –0.082 | 5060.716 | 49.554 |
| 16 | 2.918 | –4.483 | 339.041 | –0.77 | 1010.486 | 76.383 |
| 17 | 3.259 | –4.518 | 480.75 | –0.656 | 1495.496 | 72.669 |
| 18 | 2.395 | –4.191 | 264.81 | –0.872 | 783.033 | 85.659 |
| 19 | 2.22 | –3.953 | 252.681 | –0.958 | 503.584 | 87.165 |
| 20 | 3.14 | –4.549 | 1084.251 | –0.27 | 2479.281 | 50.791 |
| 21 | 3.212 | –4.705 | 1215.982 | –0.247 | 2785.946 | 49.691 |
| 22 | 5.699 | –6.433 | 9906.038 | 0.192 | 10 000 | 0 |
| 23 | 4.591 | –4.928 | 5790.938 | 0.509 | 10 000 | 14.406 |
| 24 | 3.581 | –4.878 | 1390.756 | –0.246 | 3214.652 | 49.936 |
| 25 | 3.957 | –4.276 | 2573.515 | 0.189 | 6151.143 | 26.311 |
| 26 | 4.266 | –4.426 | 3018.842 | 0.255 | 7310.738 | 22.469 |
| 27 | 2.403 | –4.034 | 488.01 | –0.6 | 1040.702 | 64.232 |
| 28 | 2.466 | –2.921 | 239.589 | –0.474 | 1203.899 | 64.406 |
| 29 | 3.862 | –5.109 | 2158.267 | 0.269 | 10 000 | 43.453 |
| 30 | 2.989 | –4.694 | 307.218 | –0.944 | 618.525 | 81.062 |
| 31 | 2.811 | –4.318 | 328.742 | –0.846 | 684.135 | 77.294 |
| 32 | 4.322 | –5.433 | 1323.133 | –0.244 | 3083.543 | 51.981 |
| 33 | 3.593 | –4.987 | 665.065 | –0.557 | 1472.304 | 66.858 |
| 34 | 3.277 | –5.005 | 571.03 | –0.76 | 1226.418 | 63.962 |
| 35 | 2.517 | –4.032 | 362.328 | –0.8 | 765.954 | 73.35 |
| 36 | 2.994 | –4.335 | 769.759 | –0.325 | 1663.525 | 64.682 |
| 37 | 2.982 | –4.593 | 679.624 | –0.3 | 1818.741 | 59.53 |
| 38 | 2.989 | –4.317 | 416.324 | –0.644 | 1198.532 | 74.972 |
| 39 | 2.279 | –5.089 | 166.869 | –1.197 | 329.214 | 92.091 |
| 40 | 3.039 | –4.414 | 455.018 | –0.685 | 973.676 | 70.544 |
| 41 | 3.047 | –4.514 | 442.737 | –0.788 | 943.483 | 81.226 |
| 42 | 2.207 | –3.915 | 172.939 | –1.188 | 341.753 | 93.738 |
| 43 | 1.985 | –3.806 | 143.303 | –1.27 | 278.826 | 98.271 |
| 44 | 2.74 | –4.413 | 349.991 | –0.913 | 732.3 | 84.288 |
| 45 | 3.271 | –4.853 | 394.628 | –0.643 | 1685.705 | 75.292 |
| 46 | 2.977 | –4.567 | 325.443 | –0.774 | 1033.237 | 77.318 |
| 47 | 3.178 | –4.797 | 369.846 | –0.648 | 1770.085 | 74.554 |
| 48 | 2.669 | –3.851 | 1097.759 | –0.36 | 1375.596 | 50.631 |
| 49 | 3.297 | –4.55 | 1089.11 | –0.326 | 2560.139 | 58.832 |
| 50 | 1.566 | –3.781 | 201.506 | –1.141 | 350.439 | 89.605 |
| 51 | 2.454 | –2.936 | 239.938 | –0.483 | 1197.056 | 64.397 |
| 52 | 1.765 | –2.664 | 239.351 | –0.752 | 268.811 | 64.421 |
| 53 | 2.409 | –2.824 | 239.555 | –0.842 | 268.957 | 64.417 |
| 54 | 2.632 | –2.99 | 239.555 | –0.833 | 268.957 | 64.417 |
| 55 | 2.391 | –2.813 | 269.537 | –0.366 | 1785.925 | 62.671 |
| 56 | 2.978 | –3.528 | 242.573 | –0.488 | 1926.466 | 64.281 |
| 57 | 1.142 | –2.804 | 47.829 | –1.328 | 188.732 | 101.457 |
| 58 | 1.104 | –2.493 | 72.953 | –1.428 | 102.672 | 97.017 |
| 59 | 3.393 | –5.584 | 302.87 | –1.004 | 906.624 | 77.43 |
| 60 | 2.678 | –5.139 | 67.958 | –1.822 | 100.001 | 119.337 |
| 61 | 1.894 | –3.839 | 112.76 | –1.409 | 199.216 | 99.443 |
| 62 | 1.472 | –2.698 | 323.178 | –1.005 | 151.069 | 96.299 |
| 63 | 1.874 | –3.394 | 323.178 | –0.822 | 502.438 | 96.265 |
| 64 | 2.226 | –3.923 | 323.178 | –1.141 | 151.069 | 94.172 |
| 65 | 2.652 | –4.374 | 323.462 | –0.74 | 945.005 | 94.921 |
| 66 | 2.53 | –4.544 | 225.988 | –0.942 | 648.421 | 95.516 |
log Po/w: predicted octanol/water partition coefficient.
log S: conformation-independent predicted aqueous solubility, log S. S in mol dm–3 is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid.
PCaco: predicted apparent Caco-2 cell permeability in nm/s. Caco-2 cells are a model for the gut–blood barrier. QikProp predictions are for nonactive transport.
log BB: predicted brain/blood partition coefficient. Note: QikProp predictions are for orally delivered drugs so, for example, dopamine and serotonin are CNS negative because they are too polar to cross the blood–brain barrier.
PMDCK: predicted apparent MDCK cell permeability in nm/s. MDCK cells are considered to be a good mimic for the blood–brain barrier. QikProp predictions are for nonactive transport.
PSA: Van der Waals surface area of polar nitrogen and oxygen atoms.