Table 3.

The ADME/T prediction results of 20 compounds.

Compounds	PSA	QPlogS	QPlogPo/w	donorHB	accptHB	CNS	#metab	Human Oral Absorption	QPlogBB	QPPMDCK	QPPCaco	QPlogHERG
V75	109.835	−7.648	4.646	1	10.25	−2	2	1	−1.295	318.027	664.465	−7.395
V97	108.109	−7.351	4.096	1	10	−2	2	1	−1.35	469.306	338.538	−7.096
V111	122.61	−5.7	3.621	5	6.5	−2	1	3	−1.388	324.488	274.769	−6.644
V131	118.105	−9.052	5.627	2.25	8.25	−2	4	1	−1.183	1829.769	487.844	−7.478
V133	121.912	−7.656	4.886	2.25	10.25	−1	5	1	−0.944	458.546	123.765	−8.379
V139	131.795	−7.531	4.288	4	10	−1	4	1	−0.999	332.432	91.695	−8.504
V159	89.316	−8.698	6.02	1	8.5	−1	1	1	−0.568	3877.557	1007.174	−7.822
V172	89.548	−10.162	6.837	1	8.5	−1	3	1	−0.58	7550.982	849.164	−8.139
V205	111.144	−6.49	3.559	3	7.5	−2	1	1	−1.563	133.383	172.141	−6.845
V222	127.504	−5.182	3.093	5	7.25	−1	2	3	−1.731	101.888	231.806	−6.597
V226	103.042	−9.687	6.75	1.25	8.75	−2	4	1	−1.075	2761.001	715.442	−7.297
V231	113.094	−9.105	5.992	2.25	7.75	−2	3	1	−1.085	1992.813	528.81	−7.326
V243	125.557	−9.876	6.523	2.25	9	−2	5	1	−1.568	1356.918	372.469	−7.538
V245	116.326	−9.815	6.884	1.25	9.5	−2	5	1	−1.416	1933.915	514.511	−7.371
V247	132.565	−6.51	5.629	2.25	11	−1	6	1	−0.775	522.9	152.091	−7.308
V253	143.489	−7.077	4.417	2.25	10.95	−2	6	1	−1.538	184.545	53.315	−8.299
V254	129.75	−8.419	5.29	1.25	9.45	−2	5	1	−1.861	687.446	197.201	−7.324
V282	123.041	−6.679	3.535	3	10	−1	2	1	−0.581	408.384	110.962	−7.606
V291	134.153	−5.819	2.54	5	8	−2	2	2	−1.351	53.764	17.108	−7.099
V304	129.939	−5.218	2.33	4	9.5	−1	4	2	−0.865	146.26	23.945	−6.2
Standard range	7–200	−6.5–0.5	−2.0–6.5	0.0–6.0	2.0–20.0	−2–+2	1–8	1, 2, or 3 for low, medium, or high	−3.0–1.2	<25 poor, >500 great	<25 poor, >500 great	<−5