Table 5.
Drug-like and properties of antrocin.
| Properties | Antrocin | Reference Value |
|---|---|---|
| Formula | C15H22O2 | − |
| M.W(g/mol) | 234.33 | 150−500 |
| R-bonds | 0 | 0−9 |
| H-bond ACC. | 2 | 0−10 |
| H-bond DON. | 0 | 0−5 |
| Molar Refractivity | 68.17 | 40 ~ 130 |
| TPSA (Ų) | 26.30 | 20−130 |
| Fraction Csp3 | 0.80 | 0.25 ~ < 1 |
| Log Po/w (XLOGP3) | 3.44 | −0.7 ~ 5 |
| Consensus Log Po/w | 3.31 | ≤3.5 |
| Drug-likeness (Lipinski rule) | Yes (0 violation) | MLOGP ≤ 4.15, M.W ≤ 500, H-bond ACC ≤ 10, H-bond DON ≤ 5 |
| Bioavailability Score | 0.55 | >0.1 (10%) |
| BBB-permeation (SVM_MACCSFP) | 0.038 | ≥0.02 |
| Synthetic accessibility | 4.18 | 1 (very easy) to 10 (very difficult). |
| PAINS | 0 alert | No alert |
| P-gp substrate | No | |
| CYP1A2 inhibitor | No | |
| CYP2C19 inhibitor | No | |
| CYP2D6 inhibitor | No | |
| CYP3A4 inhibitor | No | |
| Log Kp (skin permeation) | −5.29 cm/s | <−3.5 |
R-bond; Num. rotatable bonds; H-bond ACC; Num. H-bond acceptors, H-bond DON; H-bond donors, TPSA; topological polar surface area, BBB; blood–brain barrier, P-gp; P-glycoprotein. Kp; permeability coefficients (kp).