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. 2022 Jul 4;27(13):4303. doi: 10.3390/molecules27134303

Table 2.

ADMET properties of the selected compounds for MSTN protein.

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.