Table 8 ADMET predictions of 35 tyrosine molecules and celecoxib
Name of the molecule | Absorption level | AlogP98 | PSA 2D | BBB level | Solubility | Solubility level | Hepatotoxicity level | CYP 2D6 | PPB level |
|---|---|---|---|---|---|---|---|---|---|
Molecule_6 | 0 | 2.843 | 109.513 | 4 | −4.495 | 2 | 0 | 0 | 0 |
Molecule_8 | 0 | 2.634 | 105.719 | 4 | −4.197 | 2 | 0 | 0 | 0 |
Molecule_9 | 0 | 1.862 | 118.273 | 4 | −3.523 | 3 | 1 | 0 | 0 |
Molecule_10 | 1 | 1.317 | 129.534 | 4 | −3.217 | 3 | 0 | 0 | 0 |
Molecule_11 | 0 | 2.402 | 120.689 | 4 | −4.027 | 2 | 0 | 0 | 0 |
Molecule_12 | 0 | 1.852 | 120.774 | 4 | −3.883 | 3 | 1 | 0 | 0 |
Molecule_13 | 0 | 2.419 | 118.273 | 4 | −4.009 | 2 | 1 | 0 | 0 |
Molecule_14 | 1 | 1.804 | 132.035 | 4 | −4.096 | 2 | 0 | 0 | 0 |
Molecule_15 | 0 | 3.047 | 94.458 | 3 | −4.388 | 2 | 1 | 0 | 0 |
Molecule_17 | 0 | 2.503 | 109.513 | 4 | −4.197 | 2 | 1 | 0 | 0 |
Molecule_20 | 0 | 1.522 | 118.273 | 4 | −3.225 | 3 | 0 | 0 | 0 |
Molecule_21 | 1 | 0.976 | 129.534 | 4 | −2.919 | 3 | 0 | 0 | 0 |
Molecule_23 | 0 | 2.068 | 120.774 | 4 | −4.071 | 2 | 0 | 0 | 0 |
Molecule_24 | 0 | 2.078 | 118.273 | 4 | −3.711 | 3 | 0 | 0 | 0 |
Molecule_25 | 1 | 1.464 | 132.035 | 4 | −3.798 | 3 | 0 | 0 | 0 |
Molecule_26 | 0 | 2.707 | 94.458 | 3 | −4.09 | 2 | 1 | 0 | 0 |
Molecule_50 | 0 | 2.599 | 105.719 | 4 | −3.984 | 3 | 0 | 0 | 0 |
Molecule_51 | 0 | 2.186 | 116.98 | 4 | −3.793 | 3 | 0 | 0 | 0 |
Molecule_54 | 0 | 0.613 | 116.198 | 4 | −2.789 | 3 | 0 | 0 | 0 |
Molecule_58 | 0 | 2.259 | 105.719 | 3 | −3.686 | 3 | 0 | 0 | 0 |
Molecule_67 | 0 | 1.354 | 116.98 | 4 | −2.83 | 3 | 0 | 0 | 0 |
Molecule_99 | 0 | 3.245 | 90.972 | 3 | −4.639 | 2 | 1 | 0 | 0 |
Molecule_102 | 0 | 1.505 | 108.662 | 3 | −3.598 | 3 | 1 | 0 | 0 |
Molecule_103 | 0 | 2.59 | 99.817 | 3 | −4.351 | 2 | 1 | 0 | 0 |
Molecule_113 | 0 | 1.164 | 108.662 | 3 | −3.3 | 3 | 1 | 0 | 0 |
Molecule_115 | 0 | 2.256 | 99.902 | 3 | −4.114 | 2 | 1 | 0 | 0 |
Molecule_117 | 0 | 1.652 | 111.163 | 4 | −3.925 | 3 | 1 | 0 | 0 |
Molecule_141 | 0 | 3.937 | 73.586 | 2 | −4.973 | 2 | 1 | 1 | 0 |
Molecule_146 | 0 | 0.801 | 95.326 | 3 | −2.859 | 3 | 1 | 0 | 0 |
Molecule_154 | 0 | 2.18 | 99.817 | 3 | −3.996 | 3 | 1 | 0 | 0 |
Molecule_7 | 0 | 2.193 | 120.774 | 4 | −4.182 | 2 | 0 | 0 | 0 |
Molecule_52 | 1 | 1.753 | 128.241 | 4 | −3.584 | 3 | 1 | 0 | 0 |
Molecule_57 | 0 | 3.409 | 94.458 | 3 | −4.521 | 2 | 0 | 0 | 0 |
Molecule_59 | 0 | 1.846 | 116.98 | 4 | −3.495 | 3 | 0 | 0 | 0 |
Molecule_60 | 1 | 1.413 | 128.241 | 4 | −3.286 | 3 | 1 | 0 | 0 |
Celecoxib | 0 | 4.428 | 77.75 | 2 | −6.603 | 1 | 1 | 0 | 1 |