Table 4.
Physicochemical properties and pharmacokinetics properties of 1,8 cineole
| Physicochemical properties | |
| Formula | C10H18O |
| Molecular weight | 154.25 g/mol |
| Number of heavy atoms | 11 |
| Number of arom heavy atoms | 0 |
| Fraction Csp3 | 1.00 |
| Number of rotatable bonds | 0 |
| Number of H-bond acceptors | 1 |
| Number of H-bond donors | 0 |
| Molar refractivity | 47.12 |
| TPSA | 9.23 Å2 |
| Lipophilicity | |
| Log P o/w (iLOGP) | 2.58 |
| Log P o/w (XLOGP3) | 2.74 |
| Log P o/w (WLOGP) | 2.74 |
| Log P o/w (MLOGP) | 2.45 |
| Log P o/w (SILICOS-IT) | 2.86 |
| Consensus Log P o/w | 2.67 |
| Pharmacokinetics | |
| GI absorption | high |
| BBB permeant | yes |
| P-gp substrate | no |
| CYP1A2 inhibitor | no |
| CYP2C19 inhibitor | no |
| CYP2C9 inhibitor | no |
| CYP2D6 inhibitor | no |
| CYP3A4 inhibitor | no |
| Log K p (skin permeation) | −5.30 cm/s |
| Druglikeness | |
| Lipinski | yes; 0 violation |
| Ghose | no; 1 violation: MW < 160 |
| Veber | yes |
| Egan | yes |
| Muegge | no; 2 violations: MW < 200, heteroatoms < 2 |
| Bioavailability Score | 0.55 |
| Medicinal chemistry | |
| PAINS | 0 alert |
| Brenk | 0 alert |
| Leadlikeness | no; 1 violation: MW < 250 |
| Synthetic accessibility | 3.65 |