Table 6.

In-silico predictions of the pharmacokinetics and drug-likeness properties for 5b, 5c, 6e, 13a, 13c and 14a.

Code	MW	GIA	BBB	LogP	Lipinski #violations	Veber #violations	PAINS #alerts
5b	458.9	High	No	3.57	0	0	0
5c	454.5	High	No	2.91	0	0	0
6e	468.6	Low	No	4.73	0	0	0
13a	355.4	High	No	2.01	0	0	0
13c	385.4	High	No	1.98	0	0	0
14a	371.4	Low	No	3.41	0	0	0
Code	Pgp substrate	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor
5b	Yes	No	Yes	Yes	No	No
5c	Yes	No	No	Yes	No	Yes
6e	Yes	No	Yes	Yes	No	No
13a	No	No	No	No	No	No
13c	No	No	No	Yes	No	No
14a	No	Yes	No	Yes	Yes	Yes

Notes: GIA: human gastrointestinal absorption; BBB: blood-brain barrier permeation; P-gp: permeability glycoprotein; CYP1A2, CYP2C19, CYP2C9, CYP2D6 and CYP3A4 are the five major isoforms of cytochromes P450 (CYP). LogP is calculated as XLOGP3 descriptor⁴¹. Lipinski #violations counts the number of violations of Lipinski rule summarised as: lipophilicity (logP) ≤ 5, molecular weight ≤ 500, number of hydrogen bond donors ≤ 5 and number of hydrogen bond acceptors ≤ 10. Veber #violations counts the number of violations of Veber rule summarised as: NRB ≤ 10 and TPSA ≤ 140 Ų. PAINS #alerts counts the number of pan-assay interference compounds/substructures. All calculations were performed using SwissADME³⁶.