Table 5.
Detailed list of parameters to predict the ADME properties. Comparative analysis of all the seven compounds concerning parameters of predicting the ADME properties are done. TPSA represents the topological polar surface area, and LogS indicates the water solubility, PAINS is the acronym used for Pans assay interference structures, and BS is the bioavailability score.
| Compound | TPSA (Å2) | LogS | PAINS | BS |
|---|---|---|---|---|
| Ecamsule | 159.64 | -4.98 | No alerts | 0.11 |
| Naldemedine | 141.18 | -5.24 | No alerts | 0.56 |
| Ergotamine | 118.21 | -5.3 | No alerts | 0.55 |
| Ponatinib | 65.77 | -5.73 | No alerts | 0.55 |
| Conivaptan | 78.09 | -6.67 | No alerts | 0.55 |
| Orap | 41.29 | -6.63 | No alerts | 0.55 |
| Trosec | 46.53 | -5.0 | No alerts | 0.55 |