Cpd | Glide score | Lipophilic EvdW | Phob En | H bond | XP electro | Low MW | Rot Penal | XP penalties |
---|---|---|---|---|---|---|---|---|
T4_Cyclocurcumin | − 6.77 | − 4.12 | 0 | − 2.36 | − 0.35 | − 0.27 | 0.18 | 0 |
N1_Andrographolide | − 6.26 | − 1.27 | 0 | − 4.01 | − 1.3 | − 0.33 | 0.2 | 0 |
N7_dihydroxydimethoxyflavone | − 6.23 | − 2.69 | 0 | − 2.44 | − 0.84 | − 0.45 | 0.08 | 0 |
T1_Curcumin | − 6.13 | − 4.14 | 0 | − 1.46 | − 0.72 | − 0.27 | 0.37 | 0 |
T3_Bisdemethoxycurcumin | − 5.36 | − 4.13 | 0 | − 0.7 | − 0.6 | − 0.47 | 0.5 | 0 |
T2_Demethoxycurcumin | − 5.25 | − 3.69 | 0 | − 1.06 | − 0.62 | − 0.37 | 0.42 | 0 |
T7_Curcuphenol | − 5.13 | − 4.34 | 0 | − 0.7 | − 0.31 | − 0.5 | 0.6 | 0 |
N3_14deoxy12hydroxyandrographolide | − 5.11 | − 2.89 | 0 | − 2.12 | − 0.27 | − 0.33 | 0.27 | 0 |
T6_Curlone | − 3.89 | − 4.05 | 0 | 0 | − 0.07 | − 0.5 | 0.6 | 0 |
N2_14deoxyandrographolide | − 3.88 | − 1.96 | 0 | − 2.07 | − 0.54 | − 0.39 | 0.29 | 0 |
T5_Turmerone | − 3.78 | − 3.87 | 0 | 0 | − 0.01 | − 0.5 | 0.6 | 0 |
N8_cinnamateester | − 3.31 | − 3.55 | 0 | 0 | − 0.02 | − 0.5 | 0.76 | 0 |
N5_Stigmasterol | − 2.28 | − 3.6 | 0 | 0 | 0.02 | − 0.12 | 0.15 | 1 |
N6_βSitosterylfattyacidesters | − 1.89 | − 2.66 | 0 | − 0.3 | − 0.02 | 0 | 0.32 | 0 |
N4_betaSitosterol | − 1.36 | − 1.86 | 0 | 0 | − 0.06 | − 0.12 | 0.2 | 0 |
Hydroxychloroquine (Std) | − 5.47 | − 3.15 | 0 | − 1.75 | − 0.69 | − 0.38 | 0.5 | 0 |