Table 2.
Parameter relevance.
| Parameter | Coefficient | Coefficient Relevance |
|---|---|---|
| Ko/w | 1.29802 | 1.12175 |
| δ | −1.13928 | 1.42019 |
| MP2 charge | 235.581 | 0.132496 |
| μ | 2.88921 | 0.762495 |
| IP | −1.36924 | 0.756433 |
| Constant | 129.467 |
Ko/w: experimental n-octanol-water partition coefficient determined in PBS buffer, δ: dihedral angle determined by the N-oxide function and the α-aryl ring; MP2 charge: MP2 calculated charge at the N-oxide α-carbon; μ: DFT calculated dipolar moment; IP: DFT-calculated ionization potential and DOX inhibition: deoxyribose oxidation inhibition.