From: Thalidomide-based inhibitor for TNF-α: designing and Insilico evaluation
Ligand | S1 | S2 | S3 | S4 | S5 |
---|---|---|---|---|---|
BBB+ | 0.8156 | 0.8738 | 0.9581 | 0.9629 | 0.5070 |
Caco-2 | 0.6604 | 0.7177 | 0.5248 | 0.5537 | 0.6472 |
HIA | 0.8277 | 0.8714 | 0.9953 | 0.9790 | 0.9704 |
logpGI(substrate) | 0.6860 | 0.6852 | 0.6827 | 0.5732 | 0.6142 |
logpGI(non-inhibitor) | 0.8127 | 0.9923 | 0.9051 | 0.9285 | 0.9213 |
PlogS | − 2.8159 | − 2.6315 | − 3.0731 | − 3.1513 | − 3.8890 |
Logpapp | 0.4276 | 0.1470 | 1.1293 | 0.6734 | 0.2822 |
AMES toxicity | Non AMES toxic | Non AMES toxic | AMES toxic | Non AMES toxic | AMES toxic |
Carcinogenicity | Non-carcinogens | Non-carcinogens | Non-carcinogens | Non-carcinogens | Non-carcinogens |
LD50 in rat | 2.7649 | 2.4596 | 2.5553 | 2.1800 | 2.2751 |