TABLE 3.
ADME properties of compound 5g from SwissADME.
| Properties | Predictions |
| Physiochemical properties | |
| Formula | C13H19ClN4OS2 |
| Molecular weight (g/mol) | 346.90 |
| No. of heavy atoms | 21 |
| No. of aromatic heavy atoms | 5 |
| Fraction Csp3 | 0.54 |
| No. of rotatable bonds | 7 |
| No. of H-bond acceptors | 3 |
| No. of H-bond donors | 2 |
| Molar refractivity | 95.61 |
| TPSA (Å2) | 109.22 |
| Lipophilicity | |
| Log Po/w (iLOGP) | 3.15 |
| Log Po/w (XLOGP3) | 2.46 |
| Log Po/w (WLOGP) | 1.54 |
| Log Po/w (MLOGP) | 1.07 |
| Log Po/w (SILICOS-IT) | 4.26 |
| Consensus Log Po/w | 2.50 |
| Water solubility | |
| Log S (ESOL) | −3.25 |
| Solubility | 1.93e-01 mg/mL; 5.56e-04 mol/L |
| Class | Soluble |
| Log S (Ali) | −4.40 |
| Solubility | 1.39e-02 mg/mL; 4.00e-05 mol/L |
| Class | Moderately soluble |
| Log S (SILICOS-IT) | −3.98 |
| Solubility | 3.66e-02 mg/mL; 1.05e-04 mol/L |
| Class | Soluble |
| Druglikeness | |
| Lipinski | Yes |
| Ghose | Yes |
| Veber | Yes |
| Egan | Yes |
| Muegge | Yes |
| Bioavailability Score | 0.55 |
| Medicinal chemistry | |
| PAINS | 0 alert |
| Brenk | 2 alerts: imine_1, thiocarbonyl_group |
| Leadlikeness | Yes |
| Synthetic accessibility | 3.38 |