Table 3 Physicochemical properties of compound 12j.
Parameters | Value | Parameters | Value | ||
|---|---|---|---|---|---|
Physicochemical property | Molecular weight | 524.675 | Distribution | VD | 0.081 |
Volume | 522.304 | BBB penetration | − | ||
Density | 1.004 | Metabolism | CYP1A2 inhibitor | − | |
nHA | 7 | CYP2D6 inhibitor | − | ||
nHD | 1 | CYP3A4 Inhibitor | + | ||
nRot | 10 | CYP2C19 inhibitor | + | ||
nRing | 5 | CYP3A4 substrate | + | ||
MaxRing | 10 | CYP2D6 substrate | − | ||
nHet | 9 | Excretion | Total clearance | 0.383 | |
TPSA | 85.060 | Renal OCT2 substrate | − | ||
logP | 5.1152 | Toxicity | AMES toxicity | 0.706 | |
logD | 4.386 | Max. tolerated dose (human) | 0.706 | ||
Absorption | Caco-2 permeability | 0.499 | hERG I inhibitor | − | |
Intestinal absorption (human) | 92.108 | hERG II inhibitor | + | ||
Pgp-inhibitor | + | Skin sensitization | No | ||
Pgp-substrate | + | Oral rat acute toxicity (LD50) | 2.531 |
