ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Table 1 The statistical results of the datasets for modeling

Category	Property	Total	Positive	Negative	Train	Test
Basic physicochemical property	LogS	5220	–	–	4116	1104
	LogD_7.4	1031	–	–	773	258
	LogP
Absorption	Caco-2	1182	–	–	886	296
	Pgp-inhibitor	2297	1372	925	1723	574
	Pgp-substrate	1252	643	609	939	313
	HIA	970	818	152	728	242
	F (20%)	1013	759	254	760	253
	F (30%)	1013	672	341	760	253
Distribution	PPB	1822	–	–	1368	454
	VD	544	–	–	408	136
	BBB	2237	540	1697	1678	559
Metabolism	CYP 1A2-inhibitor	12,145	5713	6432	9145	3000
	CYP 1A2-substrate	396	198	198	297	99
	CYP 3A4-inhibitor	11,893	5047	6846	8893	3000
	CYP 3A4-substrate	1020	510	510	765	255
	CYP 2C9-inhibitor	11,720	3960	7760	8720	3000
	CYP 2C9-substrate	784	278	506	626	156
	CYP 2C19-inhibitor	12,272	5670	6602	9272	3000
	CYP 2C19-substrate	312	156	156	234	78
	CYP 2D6-inhibitor	12,726	2342	10,384	9726	3000
	CYP 2D6-substrate	816	352	464	611	205
Excretion	Clearance	544	–	–	408	136
Excretion	T_1/2	544	–	–	408	136
Toxicity	hERG	655	451	204	392	263
	H-HT	2171	1435	736	1628	543
	Ames	7619	4252	3367	5714	1905
	Skin sensitivity	404	274	130	323	81
	Rat oral acute toxicity	7397	–	–	5917	1480
	DILI	475	236	239	380	95
	FDAMDD	803	442	361	643	160

ISSN: 1758-2946