Pharmacokinetic predictions and docking studies of substituted aryl amine-based triazolopyrimidine designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH)

Future Journal of Pharmaceutical Sciences

Table 5 Pharmacokinetics properties of the designed derivatives of substituted aryl amine-based triazolopyrimidine

S/N	MR	log Kp (cm/s)	GI absorption	BBB permeant	P-gp substrate	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor
D1	85.64	− 5.43	High	No	No	Yes	Yes	Yes
D2	90.45	− 5.21	High	No	No	Yes	Yes	Yes
D3	92.17	− 6.14	High	No	No	Yes	Yes	Yes
D4	87.17	− 5.81	High	No	No	Yes	Yes	Yes
D5	82.70	− 5.96	High	No	No	Yes	Yes	No
D6	82.70	− 5.96	High	No	No	Yes	Yes	No
D7	85.08	− 6.18	High	No	Yes	Yes	No	No
D8	94.88	− 5.79	High	No	No	Yes	Yes	Yes
D9	90.05	− 6.01	High	No	Yes	Yes	Yes	Yes
D10	89.19	− 6.16	High	No	No	Yes	No	Yes
D11	99.85	− 5.61	High	No	No	Yes	Yes	Yes
D12	92.13	− 5.64	High	No	No	Yes	Yes	Yes
D13	91.57	− 6.39	High	No	Yes	Yes	No	Yes
D14	99.29	− 6.36	High	No	Yes	Yes	No	Yes
D15	96.90	− 6.13	High	No	No	Yes	No	Yes
D16	89.19	− 6.16	High	No	No	Yes	No	Yes

Molar refractivity (MR), log of skin permeability (log Kp), blood-brain barrier (BBB) penetration, permeability glycoprotein (Pgp) substrate, gastrointestinal (GI) absorption, cytochrome P450 (CYP450) enzymes: CYP1A2, CYP2C9, and CYP2C19 inhibitors