Table 6 Calculated ADME parameters.
From: Modeling the functionalized genistein-hyoscyamine derivatives
Molecule Descriptor | Gen | Hyo | 01 | 02 | 03 | 04 | 05 | 06 |
|---|---|---|---|---|---|---|---|---|
TPSA (Å2) | 90.9 | 49.77 | 143.83 | 143.83 | 136.76 | 129.67 | 129.67 | 136.76 |
Consensus log P (averaged of all predictions) | 2.04 | 2.04 | 2.64 | 2.64 | 2.85 | 2.75 | 3.43 | 2.63 |
Silicos-IT class (solubility in H2O) | Moderately soluble | Soluble | Poorly soluble | Poorly soluble | Poorly soluble | Poorly soluble | Poorly soluble | Poorly soluble |
GI absorption | High | High | Low | Low | Low | Low | Low | Low |
Pgp substrate | No | No | No | No | Yes | No | Yes | Yes |
Bioavailability score | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 |
Synthetic accessibility | 2.87 | 4.33 | 6.14 | 6.14 | 6.55 | 6.14 | 6.14 | 6.64 |
