Table 4 In silico ADME prediction of designed compounds.
Entry | HIA% | Caco2 (nm/sec) | P-gp inhibition | In vitro skin permeability (logKp, cm h−1) | PPB% | BBB |
|---|---|---|---|---|---|---|
9a | 98.270 | 21.412 | Inhibitor | -3.968 | 45.056 | 0.108 |
9b | 98.260 | 21.830 | Inhibitor | -4.243 | 48.882 | 0.159 |
9c | 97.583 | 22.213 | Inhibitor | -4.017 | 62.040 | 0.193 |
9d | 98.136 | 21.617 | Inhibitor | -3.968 | 51.480 | 0.116 |
9e | 98.104 | 21.433 | Inhibitor | -2.782 | 64.721 | 0.215 |
9f | 97.574 | 22.008 | Inhibitor | -4.259 | 65.818 | 0.219 |
9 g | 97.271 | 22.329 | No Inhibitor | -3.869 | 59.842 | 0.192 |
9 h | 97.171 | 22.087 | Inhibitor | -3.939 | 73.294 | 0.353 |
9i | 97.231 | 22.877 | Inhibitor | -3.918 | 74.745 | 0.382 |
9j | 97.384 | 23.299 | Inhibitor | -3.661 | 78.919 | 0.395 |
9k | 97.267 | 22.426 | Inhibitor | -4.164 | 64.990 | 0.205 |
9 L | 97.384 | 23.188 | Inhibitor | -3.659 | 77.751 | 0.275 |
Sitagliptin | 97.052 | 21.682 | Inhibitor | -3.073 | 54.322 | 0.028 |
