Table 6 Physicochemical properties of compound 3m.
Parameters | Value | Parameters | Value | ||
|---|---|---|---|---|---|
Physicochemical property | Molecular Weight | 383.130 | Distribution | VD | 1.928 |
Volume | 380.539 | Fraction unbounded plasma | 1.026% | ||
Density | 1.007 | Metabolism | CYP1A2 inhibitor | + | |
nHA | 6 | CYP1A2 inhibitor | + | ||
nHD | 1 | CYP2C9 inhibitor | − | ||
nRot | 5 | CYP2C9 substrate | − | ||
nRing | 3 | CYP2D6 inhibitor | + | ||
MaxRing | 6 | CYP2D6 substrate | − | ||
nHet | 7 | Excretion | CL | Excretion | |
fChar | 1 | T1/2 | |||
TPSA | 71.940 | Toxicity | AMES toxicity | − | |
logP | 5.985 | H-HT | − | ||
logD | 4.568 | Rat oral acute toxicity | − | ||
Absorption | Caco-2 permeability | − 4.520 | Carcinogencity | − | |
MDCK permeability | 5e−05 | Skin sensitization | + | ||
Pgp-inhibitor | + | Acute toxicity rule | 0 | ||
Pgp-substrate | + | Medicinal chemistry | SAscore | 2.807 | |
HLA | > 90% | Lipinski rule | + |
