Table 4 Molecular descriptors of MMINA through in silico 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 | 376.501 g/mol | 59 | 0.16 | 10 | 3 | 3 | 104.33 | 87.450 | C20H32N403 |
Pharmacokinetics | GI absorption | BBB permeant | P-gp substrate | CYP1A2 inhibitor | CYP2C19 inhibitor | CYP2C9 inhibitor | CYP2D6 inhibitor | CYP3A4 inhibitor | Log Kp (skin permeation) |
High | No | No | No | Yes | Yes | No | Yes | −6.33 cm/s | |
Water solubility | Log S (ESOL) | Solubility | Class | Log S (SILICOS-IT) | solubility | Class | |||
−4.01 | 3.55e−02 mg/ml ; 9.69e−05 ml/l | Moderately soluble | −6.14 | 2.64e−04 mg/ml ; 7.19e−07 ml/l | Poorly soluble | ||||
Druglikeness | Lipinski | Ghose | Veber | Egan | Muegge | Bioavailibility score | |||
Yes, 0 violation | Yes | Yes | Yes | Yes | 0.55 |
