Table 4.
Complete pharmacokinetics profiles for compounds
| Parameters | 1-methylchrysene | 3-methyl-1,8,9-anthracenetriol |
|---|---|---|
| Physicochemical properties | ||
| Formula | C19H14 | 242.31 |
| Molecular weight | C15H12O3 | 240.25 |
| SMILES | CC1=C2C=CC3=C(C2=CC=C1)C=CC4=CC=CC=C43 | CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O |
| Num. heavy atoms | 19 | 18 |
| Num. rotatable bonds | 0 | 0 |
| Num. H-bond acceptors | 0 | 3 |
| Num. H-bond donors | 0 | 3 |
| Molar refractivity | 83.93 | 72.49 |
| Lipophilicity | ||
| Log Po/w (iLOGP) | 2.91 | 2.3 |
| Log Po/w (XLOGP3) | 6.33 | 4.01 |
| Log Po/w (SILICOS-IT) | 5.58 | 3.02 |
| Consensus Log Po/w | 5.29 | 3.04 |
| Water solubility | ||
| Log S (ESOL) | − 6.03 | − 4.43 |
| Solubility | Poorly soluble | Moderately soluble |
| Pharmacokinetics | ||
| GI absorption | Low | High |
| BBB permeant | No | Yes |
| P-gp substrate | No | No |
| CYP1A2 inhibitor | Yes | Yes |
| CYP2C19 inhibitor | Yes | No |
| CYP2C9 inhibitor | No | Yes |
| CYP2D6 inhibitor | No | Yes |
| CYP3A4 inhibitor | No | No |
| Log Kp (skin permeation) | − 3.28 cm/s | − 4.92 cm/s |
| Toxicity | ||
| SkinSen | 0.955 | 0.954 |
| Carcinogenicity | 0.897 | 0.716 |
| Respiratory | 0.766 | 0.771 |
| Druglikeness | ||
| Lipinski | Yes; 1 violation | Yes; 0 violation |
| Ghose | Yes | Yes |
| Veber | Yes | Yes |
| Egan | Yes | Yes |
| Muegge | No | Yes |
| Bioavailability score | 0.55 | 0.55 |
| Medicinal chemistry | ||
| Leadlikeness | No; 2 violations: MW < 250, XLOGP3 > 3.5 | No; 2 violations: MW < 250, XLOGP3 > 3.5 |
| Synthetic accessibility | 1.00 | 1.12 |