High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa

Table 2

The ADMET prediction results of inhibitors.

No.	Compound id	Solubility	Absorption level	CYP2D6 inhibitor	BBB	BBB LEVEL	PPB	PPB	PSA	ogP98	Ames mutagenicity	Carcinogenicity
1	Z45287215	-5.288	0	True	0.363	1	-3.123	False	45.166	3.984	Nonmutagen	Non
2	Z30974175	-5.754	0	False	-0.899	3	-3.97672	False	97.957	2.604	Mutagen	Yes
3	Z1225120358	-3.705	0	False	-0.503	2	0.170651	True	73.237	2.619	Nonmutagen	Non
4	Z53058673	-5.208	0	False	0.113	1	-8.74339	False	57.72	3.817	Nonmutagen	Yes
5	Z53059201	-4.92	0	False	0.03	1	-11.4012	False	56.427	3.485	Nonmutagen	Non
6	Z432246974	-3.282	0	False	-1.139	3	4.41143	True	98.176	1.84	Nonmutagen	Non
7	Z56867305	-4.232	0	False	-0.442	2	3.37623	True	81.864	3.258	Mutagen	Yes
8	Z223449194	-5.198	0	False	-0.329	2	5.26529	True	84.195	3.744	Mutagen	Non
9	Z818810338	-4.591	0	False	-0.634	3	-0.75978	True	94.066	3.264	Nonmutagen	Yes
10	Z146790068	-3.545	0	False	-0.206	2	1.81081	True	55.87	2.691	Nonmutagen	Non
11	Z53059185	-5.107	0	False	0.097	1	-9.41512	False	56.427	3.7	Nonmutagen	Non
12	Z19630209	-2.668	0	False	N/A	4	-5.10215	False	117.504	1.497	Nonmutagen	Yes
13	Z603981096	-4.033	0	False	-0.243	2	-4.36726	False	70.888	3.34	Nonmutagen	Yes
14	Z53058577	-5.313	0	False	0.189	1	-8.47245	False	57.72	4.066	Nonmutagen	Yes
15	Z132701382	-5.703	0	False	0.262	1	-8.8002	False	57.72	4.302	Nonmutagen	Yes
16	Z603981096	-4.033	0	False	-0.243	2	-4.36726	False	70.888	3.34	Nonmutagen	Yes
17	Z914249910	-3.283	0	False	-0.587	3	-2.42367	False	79.333	2.661	Nonmutagen	Non
18	Z1392999050	-4.152	0	False	-0.263	2	4.96262	True	70.906	3.277	Nonmutagen	Yes