Table 4.
The calculated ADME/T parameters.
| Parameters | Hg-Complex | Cu-Complex | Pb-Complex |
|---|---|---|---|
| Physicochemical Property | |||
| Formula | C2HgN2S2 | C2CuN2S2 | C2PbN2S2 |
| Formula weight | 316.75 | 179.71 | 323.36 |
| Num. Heavy Atoms (Software generated) | 14 | 14 | 28 |
| Fraction Csp3 | 0.00 | 1.00 | 0.00 |
| Num. Of Rotatable Bonds | 2 | 5 | 0 |
| Num. H-Bond Acceptors | 4 | 4 | 8 |
| Num. H-Bond Donors | 0 | 4 | 0 |
| Molar Refractivity | 54.21 | 66.04 | 158.51 |
| TPSA (A2) | 209.86 | 218.78 | 446.72 |
| Lipophilicity | |||
| Log Po/W (Ilogp) | 0.00 | 0.00 | 0.00 |
| Log Po/W (XLOGP3) | 3.30 | 10.47 | 8.72 |
| Log Po/W (WLOGP) | 2.39 | 10.04 | 9.25 |
| Log Po/W (MLOGP) | 0.81 | 1.68 | 1.62 |
| Log Po/W (SILICOS-IT) | 0.43 | −1.41 | −1.38 |
| Consensus Log Po/W | 1.39 | 416 | 3.64 |
| Water Solubility | |||
| Log S (ESOL) Solubility Class | −5.72, Moderately Soluble | −11.84, Insoluble | −10.07, Insoluble |
| Log S (ALI) Solubility Class | −7.38, Poorly Soluble | −13.97, Insoluble | −11.82, Insoluble |
| Log S (SILICO-IT) Solubility Class | −0.95, soluble | −12.67, Insoluble | −12.68, Insoluble |
| Pharmacokinetics | |||
| GI Absorption | Low | Low | Low |
| BBB Permeation | No | No | No |
| P-Gp Substrate | No | Yes | No |
| CYP1A2 Inhibitor | No | No | No |
| CYP2C19 Inhibitor | Yes | No | No |
| CYP2C9 Inhibitor | No | No | No |
| CYP2D6 Inhibitor | No | No | No |
| CYP3A4 Inhibitor | No | Yes | Yes |
| Log Kp (Skin Permeation) | −7.83 cm/s | −4.28 C m/S | −4.79 C m/S |
| Drug Likeness | |||
| Violation Of Lipinski's Rule of Five | yes | No | No |
| Ghose | No | No | No |
| Violation Of Veber Rule | No | No | No |
| Egan | NO | NO | NO |
| Muegge | NO | No | No |
| Bioavailability Score | 0.55 | 0.55 | 0.55 |
| Medicinal Chemistry | |||
| Lead likeness | NO | NO | NO |
| Synthetic Accessibility | 2.51 | 3.35 | 3.39 |