Table 2.
Results of AI doxycycline for drug likeliness, physiochemical properties and their medicinal chemistry
| Drug likeliness | |
| Lipinski | Yes |
| Ghose | No; 1 violation: #atoms > 70 |
| Veber | No; 1 violation: TPSA > 140 |
| Egan | No; 1 violation: TPSA > 131.6 |
| Muegge | No |
| Bioavailability Score | 0.11 |
| Physiochemical properties | |
| Formula | C22H30N2O8 |
| Molecular weight | 469.63 g/mol |
| Num. heavy atoms | 32 |
| Num. arom. heavy atoms | 0 |
| Fraction Csp3 | 0.68 |
| Num. rotatable bonds | 2 |
| Num. H-bond acceptors | 9 |
| Num. H-bond donors | 6 |
| Molar Refractivity | 111.33 |
| Medicinal chemistry | |
| PAINS | 0 alert |
| Brenk | 1 alert: michael_acceptor_4 |
| Leadlikeness | No; 1 violation: MW > 350 |
| Synthetic accessibility | 6.67 |