Table 6 Molecular descriptors of DMFM through insilico QSAR model.
Drug
| Molecular weight | Num.heavy atoms | Fraction csp3 | Num.rotatible bonds | Num. H bonds acceptor | Num. H bond donor | Molar refractivity | TPSA | Formula |
|---|---|---|---|---|---|---|---|---|---|
Physiochemical properties | 501.61 g/mol | 36 | 0.17 | 8 | 3 | 3 | 146.76 | 80.98 | C29H28FN3O2S |
Pharmacokinetics | GI absorption | BBB permeant | P-gp substrate | CYP1A2 inhibitor | CYP2C19 inhibitor | CYP2C9 inhibitor | CYP2D6 inhibitor | CYP3A4 inhibitor | Log Kp (skin permeation) |
Low | No | No | No | Yes | Yes | No | Yes | − 6.54 cm/s | |
Water solubility | Log S (ESOL) | Solubility | Class | Log S (SILICOS-IT) | Solubility | Class | |||
− 5.29 | 2.55e−03 mg/ml ; 5.09e−06 ml/l | Moderately soluble | − 9.76 | 8.68e−08 mg/ml; 1.73e-10 ml/l | Poorly soluble | ||||
Druglikeness | Lipinski | Ghose | Veber | Egan | Muegge | Bioavailibility score | |||
No, 2 violations: MW > 500, MLOGP > 4.15 | No, 3 violations: MW > 480, WLOGP > 5.6, MR > 130 | Yes | No, 1 violation: WLOGP > 5.88 | Yes | 0.17 |
