No | Molecule ID | LogS | Pgp-sub | HIA | CL | T1:2 | hERG | H-HT | DILI | Carcinogenicity | Respiratory Toxicity |
---|---|---|---|---|---|---|---|---|---|---|---|
1 | Ponatinib | MdS | No | High | 10.452 | 0.014 | 0.938 | 0.903 | 0.964 | 0.193 | 0.965 |
2 | Pemigatinib | S | Yes | High | 7.267 | 0.324 | 0.782 | 0.76 | 0.957 | 0.139 | 0.978 |
3 | Infigratinib | MdS | No | High | 4.039 | 0.026 | 0.935 | 0.651 | 0.986 | 0.078 | 0.694 |
4 | Nintedanib | Mds | Yes | High | 7.349 | 0.227 | 0.944 | 0.831 | 0.978 | 0.061 | 0.988 |
5 | NSC58904 | S | No | Low | 10.952 | 0.873 | 0.003 | 0.025 | 0.965 | 0.333 | 0.266 |
6 | ZINC00702428 | MdS | Yes | High | 8.462 | 0.749 | 0.54 | 0.069 | 0.97 | 0.145 | 0.056 |
7 | ZINC08425746 | MdS | No | Low | 7.171 | 0.695 | 0.616 | 0.54 | 0.979 | 0.048 | 0.055 |
8 | ZINC00622382 | MdS | Yes | High | 7.097 | 0.631 | 0.443 | 0.072 | 0.859 | 0.081 | 0.034 |
9 | ZINC00872960 | PS | Yes | High | 8.085 | 0.59 | 0.001 | 0.303 | 0.855 | 0.013 | 0.098 |
10 | ZINC00651156 | MdS | No | High | 7.65 | 0.559 | 0.245 | 0.424 | 0.965 | 0.31 | 0.103 |
11 | ZINC00625888 | MdS | Yes | High | 2.234 | 0.422 | 0.086 | 0.138 | 0.978 | 0.272 | 0.138 |
12 | NSC216633 | MdS | No | Low | 3.426 | 0.35 | 0.021 | 0.285 | 0.979 | 0.108 | 0.168 |
13 | ZINC09045651 | MdS | No | High | 8.395 | 0.336 | 0.455 | 0.089 | 0.973 | 0.356 | 0.156 |
14 | ZINC08433190 | MdS | No | High | 3.474 | 0.303 | 0.549 | 0.046 | 0.829 | 0.218 | 0.015 |
15 | ZINC00872940 | MdS | No | High | 6.644 | 0.213 | 0.003 | 0.365 | 0.878 | 0.012 | 0.087 |
16 | ZINC08829718 | MdS | No | High | 1.032 | 0.187 | 0.019 | 0.122 | 0.977 | 0.08 | 0.088 |
17 | ZINC00659595 | MdS | No | High | 5.179 | 0.174 | 0.372 | 0.326 | 0.947 | 0.254 | 0.06 |
18 | ZINC00729391 | MdS | No | High | 8.005 | 0.16 | 0.094 | 0.147 | 0.958 | 0.301 | 0.021 |
19 | ZINC00729387 | MdS | Yes | High | 9.598 | 0.145 | 0.055 | 0.151 | 0.979 | 0.336 | 0.02 |
20 | NSC120289 | MdS | No | High | 5.345 | 0.138 | 0.044 | 0.055 | 0.899 | 0.025 | 0.343 |
21 | ZINC00702764 | MdS | No | High | 4.29 | 0.06 | 0.143 | 0.073 | 0.939 | 0.343 | 0.055 |
22 | ZINC00669405 | MdS | No | Low | 5.575 | 0.054 | 0.12 | 0.475 | 0.952 | 0.247 | 0.301 |
23 | ZINC00710252 | PS | No | High | 4.831 | 0.04 | 0.139 | 0.333 | 0.969 | 0.045 | 0.04 |
24 | ZINC00668789 | MdS | No | High | 3.409 | 0.027 | 0.143 | 0.404 | 0.963 | 0.038 | 0.098 |
25 | NSC55691 | MdS | No | Low | 1.765 | 0.012 | 0.085 | 0.154 | 0.963 | 0.146 | 0.023 |
26 | ZINC00692629 | MdS | No | High | 3.907 | 0.297 | 0.163 | 0.559 | 0.98 | 0.071 | 0.019 |