Table 2.
The ADMET profiles of the selected natural compounds predicted by QikProp.
| Compounds | MW | HBD | HBA | QPlogPo/w | QPlogHERG | QPPCaco | QPlogBB | QPlogKhsa |
|---|---|---|---|---|---|---|---|---|
| rRNA methyltransferase (ErmAM) | ||||||||
| LTS0271681 | 474.42 | 5 | 12 | -0.169 | -5.617 | 4.947 | -3.437 | -0.49 |
| LTS0185946 | 520.446 | 5 | 14 | 0.097 | -6.141 | 5.542 | -3.94 | -0.589 |
| LTS0008706 | 532.457 | 5 | 13 | -0.092 | -5.658 | 2.723 | -3.967 | -0.444 |
| LTS0029004 | 535.41 | 8 | 13 | -2.88 | -6.738 | 4.645 | -4.494 | -0.534 |
| LTS0236079 | 476.393 | 5 | 12 | -0.088 | -5.708 | 3.093 | -3.868 | -0.496 |
| LTS0150761 | 534.429 | 5 | 13 | 0.023 | -3.87 | 0.128 | -4.779 | -0.642 |
| LTS0092860 | 478.409 | 7 | 13 | -0.656 | -3.992 | 0.239 | -4.79 | -1.051 |
| LTS0261418 | 508.521 | 5 | 14 | 1.084 | -1.611 | 0.669 | -3.416 | -1.054 |
| LTS0044200 | 519.43 | 7 | 13 | -2.34 | -2.492 | 2.224 | -5.479 | -0.131 |
| LTS0242752 | 460.393 | 4 | 11 | 0.429 | -5.903 | 5.467 | -3.583 | -0.368 |
| Tripartite Macrolide-specific Efflux Pump | ||||||||
| LTS0263188 | 538.504 | 7 | 17 | -1.041 | -7.037 | 3.092 | -4.889 | -1.223 |
| LTS0044020 | 536.488 | 5 | 17 | -0.573 | -4.466 | 0.802 | -4.296 | -1.234 |
| LTS0138804 | 466.441 | 4 | 15 | -0.343 | -5.233 | 19.241 | -2.938 | -0.961 |
| LTS0151403 | 478.452 | 5 | 12 | 0.171 | -6.498 | 3.673 | -4.496 | -0.655 |
| LTS0165780 | 518.43 | 5 | 14 | -0.146 | -4.341 | 0.349 | -4.462 | -0.874 |
| LTS0196533 | 520.446 | 5 | 14 | 0.072 | -5.501 | 12.209 | -3.218 | -0.635 |
| LTS0155227 | 524.477 | 7 | 16 | -0.672 | -6.486 | 9.499 | -3.834 | -1.093 |
| LTS0090062 | 532.457 | 4 | 14 | 0.665 | -4.306 | 1.097 | -3.92 | -0.748 |
| LTS0153718 | 534.429 | 6 | 15 | -0.892 | -4.456 | 0.074 | -5.543 | -0.997 |
| LTS0150030 | 486.472 | 8 | 18 | -2.006 | -4.754 | 3.832 | -3.87 | -1.29 |
| Macrolide 2’-phosphotransferase type I | ||||||||
| LTS0024216 | 519.43 | 8 | 13 | -2.41 | -3.992 | 0.239 | -4.79 | -1.051 |
| LTS0142659 | 535.43 | 8 | 14 | -3.17 | -6.738 | 4.645 | -4.494 | -0.534 |
| LTS0257496 | 533.46 | 7 | 13 | -1.50 | -5.658 | 2.723 | -3.967 | -0.444 |
| LTS0178696 | 508.521 | 5 | 14 | 1.268 | -2.014 | 0.459 | -3.716 | -0.978 |
| LTS0261807 | 508.521 | 5 | 14 | 1.628 | -1.978 | 1.104 | -3.264 | -0.945 |
| LTS0186341 | 535.43 | 8 | 14 | -2.75 | -3.978 | 3.134 | -3.638 | -1.744 |
| LTS0015626 | 521.45 | 7 | 13 | -4.23 | -4.978 | 10.131 | -4.534 | -0.858 |
| LTS0074794 | 510.496 | 6 | 11 | 1.704 | -7.62 | 11.581 | -3.859 | -0.295 |
| LTS0033334 | 504.49 | 6 | 13 | -0.047 | -6.439 | 1.562 | -5.007 | -0.705 |
| LTS0069049 | 519.43 | 7 | 13 | -3.03 | -4.467 | 2.614 | -6.103 | -1.811 |
| Macrolide 2’-phosphotransferase type II | ||||||||
| LTS0110759 | 518.43 | 4 | 13 | 0.416 | -4.407 | 0.401 | -4.443 | -0.715 |
| LTS0146815 | 528.468 | 6 | 13 | 0.283 | -6.88 | 3.45 | -4.356 | -0.63 |
| LTS0021802 | 492.435 | 7 | 15 | -1.604 | -5.169 | 1.394 | -4.176 | -0.927 |
| LTS0108229 | 528.468 | 6 | 13 | 0.195 | -6.52 | 2.29 | -4.388 | -0.583 |
| LTS0001939 | 538.504 | 7 | 17 | -0.686 | -4.275 | 0.623 | -4.495 | -1.221 |
| LTS0150761 | 534.429 | 5 | 13 | 0.163 | -3.947 | 0.242 | -4.505 | -0.671 |
| LTS0044200 | 519.43 | 7 | 13 | -2.34 | -3.627 | 0.345 | -3.465 | -1.374 |
| LTS0088373 | 468.413 | 6 | 15 | -1.906 | -4.52 | 2.266 | -3.713 | -1.002 |
| LTS0121375 | 532.5 | 5 | 13 | 0.652 | -5.219 | 6.358 | -3.471 | -0.358 |
| LTS0012870 | 518.43 | 4 | 13 | 0.529 | -4.271 | 0.594 | -4.161 | -0.709 |
| Erythromycin esterase EreC | ||||||||
| LTS0100971 | 492.435 | 6 | 13 | -0.58 | -6.305 | 1.256 | -5.028 | -0.82 |
| LTS0145586 | 534.473 | 5 | 13 | 0.143 | -6.587 | 1.156 | -5.322 | -0.587 |
| LTS0057711 | 534.473 | 5 | 13 | -0.019 | -6.207 | 0.915 | -5.134 | -0.591 |
| LTS0022136 | 536.534 | 6 | 11 | 1.03 | -5.301 | 5.182 | -3.61 | -0.35 |
| LTS0266290 | 534.429 | 5 | 14 | -0.513 | -4.618 | 0.054 | -5.814 | -0.855 |
| LTS0083700 | 518.43 | 4 | 12 | 0.566 | -5.598 | 4.003 | -3.725 | -0.307 |
| LTS0057914 | 532.457 | 5 | 13 | -0.054 | -5.859 | 1.864 | -4.202 | -0.403 |
| LTS0163007 | 478.452 | 6 | 14 | -0.206 | -7.036 | 5.815 | -4.483 | -0.977 |
| LTS0068514 | 510.496 | 6 | 11 | 1.341 | -7.25 | 7.494 | -4.011 | -0.349 |
| LTS0211996 | 502.431 | 4 | 13 | 0.568 | -4.792 | 1.116 | -4.048 | -0.816 |
| *Methymycin | 469.617 | 2 | 11 | 2.41 | -5 | 279.42 | -0.358 | 0.106 |
| *Azithromycin | 748.993 | 5 | 20 | 3.7 | -5.231 | 43.821 | -0.451 | -0.066 |