Synthesis, antiplasmodial activity and in silico molecular docking study of pinocembrin and its analogs

BMC Chemistry

Table 5 ADME predictions of compounds 7a-l computed by SwissADME and PreADMET

No.	Chemical Formula	Skin Permeation Value (log Kp) cm/s	GI Absorption	BBB Permeability	Inhibitor Interaction (SwissADME/PreADMET)
No.	Chemical Formula	Skin Permeation Value (log Kp) cm/s	GI Absorption	BBB Permeability	P-gp substrate	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor
7a	C₁₅H₁₂O₄	− 5.82	High	Yes	No	Yes	Yes	No	No	No
7b	C₁₇H₁₆O₆	− 6.23	High	No	No	Yes	No	Yes	No	Yes
7c	C₁₅H₁₁ClO₄	− 5.59	High	Yes	No	Yes	Yes	Yes	Yes	Yes
7d	C₁₈H₁₈O₇	− 6.35	High	No	Yes	Yes	No	Yes	No	Yes
7e	C₁₅H₁₀Cl₂O₄	− 5.29	High	Yes	No	Yes	Yes	Yes	Yes	Yes
7f	C₁₅H₁₁ClO₄	− 5.52	High	Yes	No	Yes	Yes	Yes	Yes	Yes
7g	C₁₅H₁₁ClO₄	− 5.52	High	Yes	No	Yes	Yes	Yes	Yes	Yes
7h	C₁₅H₁₀Cl₂O₄	− 5.35	High	Yes	No	Yes	Yes	Yes	Yes	Yes
7i	C₁₅H₁₀Cl₂O₄	− 5.29	High	Yes	No	Yes	Yes	Yes	Yes	Yes
7j	C₁₅H₁₂O₄	− 5.35	High	Yes	No	Yes	Yes	Yes	Yes	Yes
7k	C₁₇H₁₆O₆	− 5.29	High	Yes	No	Yes	Yes	Yes	Yes	Yes
7l	C₁₅H₁₁ClO₄	− 5.45	High	Yes	No	Yes	Yes	Yes	Yes	Yes
CQ	C₁₈H₂₆ClN₃	− 4.96	High	Yes	No	Yes	No	No	Yes	Yes

CQ Chloroquine, GI Gastro-Intestinal, BBB Blood Brain Barrier, P-gp P-glycoprotein, CYP Cytochrome-P

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