Qikprop parameters and recommended values | MW (< 500) | DHB (< 5) | AHB (< 10) | QPlogPo/w (< 5) | QPlogS (− 6.5–0.5) | #rotor (0–15) | PSA (7–200) | QPlogHERG (concern below − 5) | QPP Caco (< 25 poor, > 500 great) | QPP MDCK (< 25 poor, > 500 great) | QPlogKhsa (− 1.5–1.5) | QPlogBB (− 3.0–1.2) | %HOA (> 80% is high, < 25% is poor) | RoF (≤ 4) | CNS (− 2.0 to + 2.0) |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Compound | |||||||||||||||
4a | 373.832 | 1.0 | 5.0 | 4.1 | − 5.511 | 2 | 54.211 | − 5.385 | 1868.622 | 7031.998 | 0.389 | 0.115 | 100 | 0 | 1 |
4b | 390.286 | 1.0 | 5 | 4.203 | − 5.483 | 2 | 54.605 | − 5.255 | 1870.338 | 6674.966 | 0.438 | 0.122 | 100 | 0 | 1 |
4c | 390.286 | 1 | 5 | 4.389 | − 5.938 | 2 | 54.205 | − 5.488 | 1868.967 | 9608.051 | 0.473 | 0.162 | 100 | 0 | 1 |
4d | 424.731 | 1 | 5 | 4.628 | − 6.094 | 2 | 54.199 | − 5.217 | 1869.515 | 10000.0 | 0.543 | 0.247 | 100 | 0 | 1 |
4e | 424.731 | 1 | 5 | 4.711 | − 6.254 | 2 | 54.208 | − 5.243 | 1870.583 | 10000.0 | 0.558 | 0.276 | 100 | 0 | 1 |
4f | 434.737 | 1 | 5 | 4.433 | − 5.939 | 2 | 54.196 | − 5.382 | 1862.466 | 10000.0 | 0.488 | 0.182 | 100 | 0 | 1 |
4g | 452.728 | 1 | 5 | 4.637 | − 6.24 | 2 | 54.206 | − 5.363 | 1881.89 | 10000.0 | 0.534 | 0.25 | 100 | 0 | 1 |
4h | 385.867 | 1 | 5.75 | 3.95 | − 5.294 | 3 | 62.681 | − 5.374 | 1911.71 | 3997.205 | 0.347 | − 0.057 | 100 | 0 | 0 |
4i | 415.893 | 1 | 6.5 | 3.929 | − 5.126 | 4 | 70.827 | − 5.061 | 2011.858 | 4224.013 | 0.298 | − 0.087 | 100 | 0 | 0 |
4j | 445.92 | 1 | 7.5 | 4.074 | − 5.042 | 5 | 78.187 | 4.699 | 2155.439 | 4465.98 | 0.317 | − 0.107 | 100 | 0 | 0 |
4k | 400.839 | 1 | 6 | 3.149 | − 5.211 | 3 | 98.555 | − 5.352 | 227.236 | 399.945 | 0.293 | − 0.981 | 87.563 | 0 | − 1 |
4l | 371.84 | 2 | 5.75 | 3.14 | − 4.862 | 3 | 76.866 | − 5.258 | 563.818 | 1068.03 | 0.21 | − 0.558 | 94.571 | 0 | 0 |
4m | 380.851 | 1 | 6.5 | 3.115 | − 6.063 | 3 | 80.003 | − 5.55 | 386.886 | 710.884 | 0.183 | − 0.766 | 91.496 | 0 | − 1 |
4n | 398.909 | 1 | 6 | 4.4 | − 6.005 | 3 | 56.846 | − 5.572 | 2001.246 | 4199.933 | 0.529 | − 0.065 | 100 | 0 | 0 |
4o | 361.863 | 1 | 5 | 3.84 | − 5.262 | 2 | 55.275 | − 5.381 | 1762.935 | 5695.384 | 0.307 | 0.061 | 100 | 0 | 1 |
Ciprofloxacin | 331.346 | 1 | 6 | 0.28 | − 3.793 | 1 | 99.131 | − 3.138 | 13.81 | 11.268 | − 0.004 | 0.6 | 48.991 | 0 | 0 |
Pyrazinamide | 123.114 | 2 | 5 | − 0.631 | 0.536 | 1 | 77.823 | − 3.215 | 301.732 | 135.482 | − 0.819 | − 0.71 | 67.629 | 0 | − 1 |
Ethambutol | 204.312 | 4 | 6.4 | − 0.281 | 0.566 | 11 | 63.324 | − 5.172 | 76.213 | 37.472 | − 0.805 | − 0.156 | 58.987 | 0 | 0 |