Table 2.
S. No. | Molecule | BBB Permeant | PAINS | WLOGP | TPSA | Log S | Skin Permeability | CYP2D6 Inhibitor | Carcinogenicity |
---|---|---|---|---|---|---|---|---|---|
1. | ZINC85542795 | No | 0 | 8.79 | 72.72 | −12.48 | −2.98 | No | None |
2. | ZINC85531289 | No | 0 | 7.4 | 121.5 | −10.37 | −5.04 | No | None |
3. | ZINC85542877 | No | 0 | 8.63 | 72.72 | −12.42 | −2.95 | No | None |
4. | ZINC85542671 | No | 0 | 7.73 | 84.75 | −10.87 | −4.17 | No | None |
5. | ZINC85541288 | No | 0 | 5.5 | 61.42 | −6.92 | −5.57 | No | None |
6. | ZINC85532197 | No | 0 | 8.31 | 127.62 | −10.4 | −5.24 | No | None |
7. | ZINC85511481 | No | 0 | 5.91 | 173.98 | −9.86 | −6.08 | No | None |
8. | ZINC85592908 | No | 0 | 7.13 | 117.84 | −9.54 | −5.21 | No | None |
9. | ZINC14680812 | No | 0 | 3.69 | 158.68 | −4.19 | −8.53 | No | None |
10. | ZINC85592903 | No | 0 | 6.14 | 117.84 | −8.63 | −5.67 | No | None |
11. | ZINC85531359 | No | 0 | 4.29 | 141.73 | −6.83 | −7.14 | No | None |
12. | ZINC70454202 | No | 0 | 4.59 | 92.21 | −8.13 | −5.38 | No | None |
13. | ZINC95910145 | No | 0 | 5.2 | 72.42 | −6.82 | −5.71 | No | None |
14. | ZINC44086846 | No | 0 | 5.68 | 72.75 | −6.74 | −5.76 | No | None |
15. | ZINC04098631 | No | 0 | 6.27 | 79.15 | −7.88 | −4.43 | No | None |
16. | ZINC85991498 | No | 0 | 5.39 | 109.94 | −6.7 | −6.34 | No | None |
17. | Curcumin | No | 0 | 3.15 | 93.06 | −4.83 | −6.28 | No | None |
BB (Blood–brain barrier) penetration ability, GIA (Gastrointestinal absorption), PSA (Polar surface area): ≤90Å2 is the optimum value, LogS: water solubility.