Table 6 Drug-likeness, pharmacokinetic, and toxicological profiles of the top three NeuroAid II ligands.
Parameter | Baicalin | DCP-sterol | DMCG |
|---|---|---|---|
Molecular weight (MW) (g/mol) | 446.39 | 414.79 | 626.67 |
AlogP | 0.64 | 8.08 | − 0.68 |
Hydrogen bond donor (HBD) | 6 | 1 | 8 |
Hydrogen bond acceptor (HBA) | 11 | 1 | 15 |
Oral bioavailability (OB) (%) | 40.12 | 36.91 | 49.28 |
Caco-2 cell permeability | − 0.85 | 1.32 | − 2.22 |
Blood–brain barrier (BBB) | − 1.74 | 0.87 | − 3.36 |
Drug-likeness (DL) | 0.75 | 0.75 | 0.620 |
Total surface area (TSA) (Å2) | 296.83 | 350.06 | 430.38 |
Polar surface area (PSA) (Å2) | 183.21 | 20.23 | 226.45 |
Mutagenic | None | None | None |
Tumorigenic | None | None | None |
Reproductive effective | None | None | High |
Irritant | None | None | None |
Shape index | 0.47 | 0.55 | 0.45 |
Molecular flexibility | 0.17 | 0.35 | 0.28 |
Molecular complexity | 0.90 | 0.70 | 0.87 |
