Table 1.

Pharmacokinetic and toxicology properties of compounds 13–13c predicted using SwissADME and pkCSM-pharmacokinetics.

Molecular Descriptor	Compound 13	Compound 13a	Compound 13b	Compound 13c
Intestinal absorption (%)	89.21	93.79	86.80	87.54
Lipinski violations	None	None	None	None
Verber violations	None	None	None	None
BBB permeability	No	No	No	No
P-glycoprotein substrate	No	Yes	Yes	No
P-glycoprotein inhibitor	Yes	No	No	No
CYP1A2 inhibitor	Yes	Yes	No	No
CYP2C19 inhibitor	Yes	Yes	No	Yes
CYP2C9 inhibitor	Yes	Yes	No	No
CYP2D6 inhibitor	No	No	No	No
CYP3A4 inhibitor	No	No	No	No
Total clearance (log mL/min/kg)	0.75	0.75	0.79	-0.16
AMES toxicity	Yes	Yes	Yes	Yes
Hepatotoxicity	Yes	Yes	No	No

BBB, blood–brain barrier; CYP, cytochrome P450.