In Silico Biology of H1N1: Molecular Modelling of Novel Receptors and Docking Studies of Inhibitors to Reveal New Insight in Flu Treatment

Table 4

Important ADME properties of Oseltamivir conformers as reported from Schrodinger.

Sl. no.	Molecule	QPlogS	QPlogBB	QPlogKp	HOA	Percent HOA
1	Oseltamivir	–1.927	–0.921	–5.303	3	66.024
2	Oseltamivir	–2.389	–0.809	–5.120	3	70.229
3	Oseltamivir	–2.199	–1.021	–5.420	3	65.346
4	Oseltamivir	–2.017	–0.780	–5.121	3	69.130
5	Oseltamivir	–1.763	–0.782	–5.110	3	68.065
6	Oseltamivir	–2.231	–0.769	–5.086	3	70.294
7	Oseltamivir	–1.981	–0.867	–5.222	3	67.360
8	Oseltamivir	–1.993	–0.907	–5.304	3	66.440
9	Oseltamivir	–1.984	–0.929	–5.340	3	65.989
10	Oseltamivir	–2.438	–0.788	–5.078	3	70.885
11	Oseltamivir	–2.035	–0.897	–5.285	3	66.988
12	Oseltamivir	–2.035	–0.764	–5.102	3	69.586
13	Oseltamivir	–1.870	–0.948	–5.375	3	65.114
14	Oseltamivir	–2.170	–0.781	–5.107	3	69.772
15	Oseltamivir	–1.928	–0.927	–5.312	3	65.961
16	Oseltamivir	–2.010	–0.902	–5.293	3	66.648

QPlogS: predicted aqueous solubility.
QPlogBB: predicted brain/blood partition coefficient.
QPlogKp: predicted skin permeability.
HOA: predicted qualitative human oral absorption.
PercentHOA: predicted human oral absorption on 0 to 100% scale.