Structure-based virtual screening for assessing the efficacy of NLRP3 small molecule compounds on sepsis

Table 4 ADME/T values of selected NLRP3 small molecule compounds

See More Number	Compound	Caco-2 Permeability	F_30%¹	PPB², %	Vd³,L/kg	Metabolism	⁴T_1/2, (h)	hERG Blockers	⁵H-HT	⁶DILI	AMES Toxicity	⁷MRDD
1	ZYIL1	-5.787	0.977	63.35	0.885	CYP2C9 substrate	0.202	0.010	0.473	0.575	0.331	0.958
2	MCC950	-5.465	0.022	95.87	0.464	CYP2C9 substrate	0.239	0.011	0.316	0.942	0.007	0.935
3	Selnoflast	-5.587	0.587	60.44	2.071	CYP2C9 substrate	0.095	0.672	0.509	0.694	0.085	0.940
4	RRx-001	-4.665	0.001	51.84	0.735	CYP2C9 substrate	0.879	0.007	0.445	0.952	0.948	0.028
5	4b	-5.626	0.002	95.00	0.325	CYP2C9 substrate	0.316	0.012	0.379	0.975	0.003	0.394
6	NT-0249	-5.35	0.118	95.51	0.725	CYP2C9 substrate	0.190	0.020	0.956	0.995	0.030	0.959
7	Parthenolide	-4.626	0.082	89.21	0.931	CYP2C9 substrate	0.420	0.031	0.531	0.330	0.109	0.662
8	EmlenoflastIZD-174	-5.671	0.022	95.95	0.603	CYP2C9 substrate	0.194	0.009	0.461	0.978	0.008	0.937
9	GDC-2394	-5.611	0.143	85.24	1.014	CYP2C9 substrate	0.132	0.389	0.638	0.945	0.081	0.950
10	Glyburide	-5.497	0.005	97.75	0.337	CYP2C9 substrate	0.070	0.218	0.442	0.975	0.008	0.906

¹F_30%: 30% bioavailability; ²PPB: Plasma protein binding; ³Vd: Volume of distribution; ⁴T_1/2: half-life; ⁵HHT: Human hepatotoxicity; ⁶DILI: Drug-induced liver injury; ⁷MRDD: Maximum recommended daily dose. Low toxicity: 0–0.2; moderate toxicity: 0.2–0.9; high toxicity: 0.9–1.0