Table 6.
ADME calculation results for conferol (2) and mogoltadone (5).
| Compound | MW a | CNS b | donorHB c | accptHB d | QPlogPo/w e | QPlogS f | QPlogBB g | QPlogKhsa h | PHOA i | Rule of Five j |
|---|---|---|---|---|---|---|---|---|---|---|
| Conferol (2) | 382,499 | 0 | 1 | 5 | 4,14 | −5456 | −0.665 | 0.697 | 100 | 0 |
| Mogoltadone (5) | 380,483 | 0 | 0 | 5 | 3,97 | −5309 | −0.691 | 0.539 | 100 | 0 |
a MW: Molecular Weight. b CNS: Predicted central nervous system activity on a –2 (inactive) to +2 (active) scale. c Donor HB: Estimated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution. d Accpt HB: Estimated number of hydrogen bonds that would be accepted by the solute from water molecules in an aqueous solution. e QplogPo/w: Predicted octanol/water partition coefficient. f QplogS: Predicted aqueous solubility, log S. S in mol dm−3 is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid. g QplogBB: Predicted brain/blood partition coefficient. h QplogKhsa: Prediction of binding to human serum albumin. i PHOA: Predicted human oral absorption on 0 to 100% scale. j Rule of Five Number of violations of Lipinski’s rule of five. The rules are: mol_MW < 500, QPlogPo/w < 5, donorHB ≤ 5, accptHB ≤ 10.