Table 8.
Physicochemical properties of compound 7d.
| Physicochemical Parameters | Values | ADMET Parameters | Values |
|---|---|---|---|
| Molecular Weight (MW) | 424.010 | Absorption | |
| Volume | 386.756 | Caco-2 Permeability | −4.616 |
| Density | 1.096 | MDCK Permeability | 2.3 × 10−5 |
| nHA | 7 | Pgp inhibitor | - |
| nHD | 3 | Distribution | |
| nRot | 2 | VD | 0.309 |
| nRing | 4 | BBB | - |
| nHet | 9 | Metabolism | |
| fChar | 0 | CYP1A2 | - |
| nRig | 25 | CYP2C19 | - |
| Flexibility | 0.080 | CYP2C9 | - |
| TPSA | 120.310 | CYP2D6 | - |
| logS | −6.188 | Excretion | |
| logP | 4.233 | Clearance | 15 mL/kg/min |
| logD | 3.102 | Toxicity | |
| Stereo centers | 0 | hERG blockers | - |
| Lipinski Rule | Accepted | AMES toxicity | 0 alerts |
| Pfizer Rule | Accepted | Carcinogenicity | 0 alerts |
| PAINS | 0 alerts | Acute Toxicity Rule | 0 alerts |
Note: nHA: hydrogen acceptors; nHB: hydrogen donors; nRot: rotatable bonds; nRing: rings; logS: aqueous stability; logP: octanal–water coefficient; logD: logP at physiological pH; TPSA: topological polar surface area; MDCK: Madin–Darby canine kidney cell line; VD: volume distribution; BBB: blood–brain barrier; CYP: cytochrome P; hERG: human-ether-a-go-go-related gene; AMES: Ames Salmonella/microsome mutagenicity assay.