Table 4 Toxicity of the potential inhibitors from pkCSM server
Compound ID | AMES toxicity | hERG I inhibitor | hERG II inhibitor | Hepatotoxicity | Skin sensitization |
|---|---|---|---|---|---|
ML2 | No | No | No | No | No |
ML4 | No | No | No | Yes | Yes |
ML5 | No | No | No | No | Yes |
ML6 | No | No | No | No | Yes |
ML7 | No | No | Yes | No | Yes |
ML8 | No | No | No | No | Yes |
ML9 | No | No | No | No | No |
ML10 | No | No | Yes | No | Yes |
ML11 | No | No | No | Yes | Yes |
ML12 | No | No | No | No | Yes |
ML13 | No | No | No | No | No |
ML14 | No | No | No | No | Yes |
ML15 | No | No | Yes | No | No |
MS1 | No | No | No | No | Yes |
MS2 | No | No | No | No | No |
MS3 | No | No | No | No | Yes |
MS4 | No | No | No | Yes | Yes |
MS5 | No | No | Yes | No | Yes |
Compound ID | MTD (Human) Log (mg/kg/day) | LD50 (mol/kg) | LOAEL Log (mg/kg_bw/day) | T.pT Log (µg/L) | MT Log (mM) |
|---|---|---|---|---|---|
ML2 | 0.486 | 1.573 | 2.366 | 0.597 | 0.522 |
ML4 | 0.739 | 1.967 | 1.947 | 1.131 | 0.893 |
ML5 | 0.081 | 2.118 | 2.015 | 1.690 | 0.205 |
ML6 | 0.021 | 1.534 | 1.120 | 2.065 | − 0.850 |
ML7 | 0.133 | 1.603 | 1.043 | 1.903 | − 1.590 |
ML8 | 1.178 | 1.635 | 2.998 | 1.935 | − 1.373 |
ML9 | 0.328 | 2.754 | 3.415 | 0.285 | − 6.020 |
ML10 | 0.133 | 1.603 | 1.043 | 1.903 | − 1.590 |
ML11 | − 0.943 | 1.604 | 3.251 | 0.366 | − 1.438 |
ML12 | 0.228 | 1.725 | 2.815 | 2.120 | − 1.744 |
ML13 | 0.442 | 2.552 | 0.529 | 0.285 | − 13.725 |
ML14 | 0.085 | 1.503 | 1.122 | 2.010 | − 1.236 |
ML15 | 1.236 | 1.332 | 2.733 | 0.676 | − 3.150 |
MS1 | 0.178 | 1.635 | 2.998 | 1.935 | − 1.373 |
MS2 | 0.328 | 2.754 | 3.415 | 0.285 | − 6.020 |
MS3 | 0.040 | 1.637 | 3.075 | 1.529 | − 1.727 |
MS4 | − 0.943 | 1.604 | 3.251 | 0.366 | − 1.438 |
MS5 | − 0.245 | 1.773 | 0.920 | 1.637 | − 1.120 |