Table 1.

Training set used to develop the ML models.

Drug	logCtot*	clogD	Mol Weight	TPSA	H bond acceptors	H bond donors	Ring count	clogP	Rotatable Bonds	Bioavailability	logMW−0.5	Log(P*MW−0.5)	Log(D*MW−0.5)
desipramine	1.0414	1.37	266.39	15.27	2	1	3	3.9	4	TRUE	−1.21276	2.68	0.16
dexamethasone	0.000	1.68	392.47	94.83	5	3	4	1.68	2	TRUE	−1.2969	0.38	0.38
bupropion	0.9868	2.39	239.74	29.1	2	1	1	3.27	4	TRUE	−1.18987	2.08	1.2
cyclosporin A	0.415	3.64	1202.64	278.8	12	5	1	3.64	15	FALSE	−1.54007	2.1	2.1
loperamide	0.7924	2.77	477.05	43.78	3	1	4	4.77	7	TRUE	−1.33928	3.43	1.43
fluoxetine	1.2967	1.83	309.33	21.26	2	1	2	4.17	7	TRUE	−1.24521	2.93	0.58
propranolol	0.9085	0.36	259.35	41.49	3	2	2	2.58	6	TRUE	−1.20694	1.38	−0.85
amitriptyline	1.1761	2.48	277.41	3.24	1	0	3	4.81	3	TRUE	−1.22156	3.59	1.26
ranitidine	−0.699	0.45	314.4	83.58	5	2	1	0.99	10	TRUE	−1.24874	−0.26	−0.8
cetirizine	0.3424	0.65	388.89	53.01	5	1	3	0.87	8	TRUE	−1.29491	−0.42	−0.64
atenolol	−0.699	−1.8	266.34	84.58	4	3	1	0.43	8	TRUE	−1.21272	−0.79	−3.01
norfloxacin	−0.0969	−0.92	319.34	72.88	6	2	3	−0.92	3	TRUE	−1.25212	−2.17	−2.17
trazodone	0.9638	2.96	371.87	42.39	4	0	4	3.13	5	TRUE	−1.2852	1.85	1.67
caffeine	0.7404	−0.55	194.19	58.44	3	0	2	−0.55	0	TRUE	−1.14412	−1.69	−1.69
carbamazepine	1.2041	2.77	236.27	46.33	1	1	3	2.77	0	TRUE	−1.18671	1.58	1.58
digoxin	−0.0969	1.92	780.95	203.06	13	6	8	2.37	7	FALSE	−1.44631	0.92	0.48
paroxetine	1.3979	0.83	329.37	39.72	4	1	4	3.15	4	TRUE	−1.25884	1.89	−0.43
lincomycin	−0.5229	−0.99	406.54	122.49	7	5	2	−0.32	7	TRUE	−1.30455	−1.62	−2.29

^*Experimental concentration of compound in locust brain