Research Article
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 |
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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.
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