Table 2. In silico predicted ADME properties of compounds 2, and 3.
| Compound | Mol. Wt. | #Stars | Dipole | SASA | Donor H-bond | Acceptor H-bond | QPlogPo/w | QPlogS | QPlogkhsa | No. of Metabolites | QplogBB | % Human oral Absorption |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 425.4 | 2 | 6.56 | 748 | 0 | 8 | 3.7 | -5.7 | 0.252 | 0 | -1.28 | 100 |
| 3 | 746.6 | 11 | 9.749 | 103 | 7 | 14 | 2.643 | -6.110 | 0.254 | 13 | -5.723 | 0.5 |
| Indinavir | 613.7 | 6 | 5.549 | 1017 | 4 | 13 | 2.787 | -3.866 | -0.235 | 12 | -0.724 | 59.6 |
| Remdesivir | 602.5 | 5 | 12.706 | 884 | 5 | 16 | 1.271 | -4.856 | -0.590 | 6 | -3.278 | 34.504 |
| Recommen-ded range | 130–725 | 0–5 | 1.0–12.5 | 300–1000 | 0–6.0 | 2.0–20.0 | -2-6.5 | -6.5–0.5 | -1.5–1.5 | 1–8 | -3-1.2 | >80% is high <25% is poor |
Key:
#Stars: Number of property or descriptor values that fall outside the 95% range of similar values for known drugs. A large number of stars suggests that a molecule is less drug-like than molecules with few stars
Dipole: Computed dipole moment of the molecule.
SASA: Total solvent accessible surface area (SASA) in square angstroms using a probe with a 1.4 Å radius.
Donor H-bond: Estimated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution.
Acceptor H-bond: Estimated number of hydrogen bonds that would be accepted by the solute from water molecules in an aqueous solution.
QPlogPo/w: Predicted octanol/water partition coefficient.
QPlogS: Predicted aqueous solubility, log S.
QPlogkhsa: Prediction of binding to human serum albumin
No. of Metabolites: Number of likely metabolic reactions.
QplogBB: Predicted brain/blood partition coefficient.
% Human Oral Absorption: Predicted human oral absorption on 0 to 100% scale.