ADME and bioavailability predictions for newly designed compounds.

No.	log P	MW (g mol−1)	TPSA (Å2)	log S	Fraction Csp3	Num. rotatable bonds	HIA probability	BBB	CYP1A2 inhibition	log KP (cm s−1)
13	1.55	267.67	87.98	−3.00	0.18	3	High	No	Yes	−6.57
D1	1.03	299.28	87.98	−2.80	0.31	4	High	No	Yes	−6.41
D3	2.18	295.72	87.98	−3.57	0.31	4	High	No	Yes	−6.17
D8	1.99	279.27	87.98	−3.13	0.31	4	High	No	Yes	−6.45
Optimal range	−0.7–5.0	150–500	20–130	≤6	≥0.25	≤9	—	—	—	—