. 2020 Aug 29;289:198146. doi: 10.1016/j.virusres.2020.198146

Table 3.

ADME properties of arbidol and its analogues using QikProp module of Maestro.

Compound ID	Mol_MW^a	HB donors^a	HB acceptors^a	QPlog Po/w^a	PSA^a	SASA^a	Rule of Five	CNS^a	QPPMDCK	QPPCaco^a	QPlogBB^a	QPlogKhSa^a	QPlogS^a	% Human Oral Absorption^a
Arbidol	477.41	1	5.25	4.90	50.80	675.56	0	1	1638.21	859.05	0.27	0.75	−4.55	100
A_BR1	481.44	1	3.25	6.43	27.30	722.54	1	2	2047.65	1163.45	0.48	1.41	−6.45	100
A_BR2	462.40	2	5.75	4.28	53.84	652.39	0	1	1750.81	912.12	0.36	0.54	−4.08	100
A_BR3	476.43	1	6.25	4.84	49.43	728.10	0	1	1560.17	868.11	0.28	0.72	−5.25	100
A_BR4	509.46	1	5.25	6.01	47.95	752.17	2	1	1409.56	848.46	0.21	1.15	−5.88	88.66
A_BR5	524.47	2	5.75	5.44	50.75	722.37	2	1	1659.30	917.20	0.28	0.91	−5.11	85.95
A_BR6	518.46	1	7.95	4.24	52.83	659.27	1	2	2819.53	1332.20	0.56	0.40	−3.45	94.76
A_BR7	445.35	1	4.75	4.80	51.71	689.31	0	1	1139.23	840.41	0.34	0.90	−5.36	100
A_BR8	449.31	1	4.75	4.71	51.68	662.80	0	2	2098.30	856.31	0.48	0.78	−5.09	100
A_BR9	461.35	1	5.5	4.57	59.73	689.48	0	1	1138.59	839.94	0.29	0.75	−4.92	100
A_BR10	465.77	1	4.75	4.97	51.71	679.68	0	2	2781.15	842.69	0.52	0.86	−5.49	100
A_BR11	427.29	1	6.75	3.21	83.22	659.27	0	1	583.67	452.73	−0.04	0.23	−3.75	93.30
A_BR12	439.39	1	4.75	5.06	52.76	730.61	1	1	1075.29	796.60	−0.00	0.86	−5.29	95.55
A_BR13	448.37	1	3.25	5.78	50.49	652.78	1	0	5989.61	3076.94	−0.11	0.99	−6.28	100
A_BR14	496.41	1	3.25	6.70	50.12	711.06	1	0	4648.90	2666.45	−0.21	1.33	−7.31	100
A_BR15	488.31	1	3.25	5.99	47.98	648.39	1	1	10,000	2845.33	0.12	0.99	−6.73	100
A_BR16	445.33	1	4.75	4.47	77.81	645.60	0	−1	1200.50	669.92	−0.78	0.59	−6.61	100
A_BR17	464.33	1	4.25	5.14	95.03	648.54	1	−1	216.59	114.14	−0.95	0.57	−5.83	80.94
A_BR18	463.38	3	4.25	4.35	70.39	701.37	0	0	286.43	198.47	−0.54	0.68	−4.82	93.56
A_BR19	491.44	1	5.25	5.47	51.71	739.26	1	1	1482.85	803.62	0.13	0.94	−5.52	100
A_BR20	497.83	1	5.25	5.06	52.10	678.96	1	1	2721.34	895.54	0.37	0.75	−4.78	96.5
A_BR21	493.41	1	7.45	3.72	58.48	691.48	0	2	463.15	219.14	0.64	0.36	−2.66	90.62
A_BR22	481.37	1	5.25	4.97	55.12	688.50	0	1	2134.85	746.77	0.27	0.72	−4.93	100
A_BR23	531.38	1	5.25	5.18	52.66	681.60	2	1	2887.87	710.26	0.34	0.80	−4.93	82.44
A_BR24	542.28	1	5.25	5.02	51.39	665.08	2	1	3465.32	847.69	0.42	0.70	−4.63	82.82
A_BR25	432.96	1	5.25	4.96	53.43	700.54	0	1	1116.86	678.47	0.11	0.80	−4.96	100
A_BR26	416.50	1	5.25	4.70	53.95	688.99	0	1	760.56	632.43	0.03	0.73	−4.64	100
A_BR27	412.54	1	5.25	4.97	52.99	730.75	0	1	590.82	808.37	0.01	0.88	−5.21	100
A_BR28	428.54	1	6	4.53	60.22	691.28	0	1	627.49	782.69	0.004	0.66	−4.09	100
A_BR29	443.51	1	6.25	3.88	97.28	725.58	0	0	63.27	106.81	−0.99	0.63	−4.55	85.98
A_BR30	466.51	1	5.25	5.38	49.79	692.35	1	1	3164.60	1052.31	0.44	0.88	−5.01	100
A_BR31	495.86	0	4.5	5.87	34.79	714.01	1	2	4192.72	1330.84	0.59	0.98	−5.62	100
A_BR32	476.43	1.5	5.5	4.76	55.06	672.44	0	1	1469.98	823.74	0.25	0.71	−4.37	100
A_BR33	479.40	0	4.5	5.64	33.71	702.57	1	2	3551.33	1367.94	0.57	0.90	−5.34	100
A_BR34	475.44	0	4.5	5.56	33.00	676.74	1	2	2973.84	1629.58	0.59	0.92	−4.72	100
A_BR35	506.41	0	5.5	4.82	77.41	715.93	1	1	421.55	283.38	−0.27	0.73	−4.76	86.12
A_BR36	540.31	0	4.5	5.83	34.16	706.89	2	2	4753.78	1478.49	0.64	0.96	−5.49	91.94

MW: molecular weight (130–725), HBA: hydrogen-bond acceptor atoms (2–20), HBD: hydrogen-bond donor atoms (0–6), PSA: polar surface area (7–200), SASA: total solvent accessible surface area (300–1000), QPlogPo/w: Predicted octanol/water partition coefficient (−2 to 6.5), QPlogS: Predicted aqueous solubility (−6.5 to 0.5), CNS: Predicted central nervous system activity on a –2 (inactive) to +2 (active) scale, QPPCaco: Caco-2 cell permeability in nm/sec (<25 poor, >500 great), QPPMDCK: Predicted apparent MDCK cell permeability in nm/sec (<25poor, >500great), QPlogBB: brain/blood partition coefficient (−3 to 1.2), QPlogKhsa: binding to human serum albumin (−1.5 to 1.5), Percent Human-Oral Absorption: human oral absorption on 0–100% scale (>80 % high,<25 % poor).