PMC:7544943 / 6951-9741 JSONTXT

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No. Molecule Binding energy (kcal/mol) ESOL Log S Ali Log S Silicos-IT LogSw GI absorption BBB permeant Pgp substrate Log Kp (cm/s) Bioavailability score Synthetic accessibility\nMpro RBD Spro\n1 2-Decenoic acid –5.4 –4.6 –2.8 –4.23 –2.15 High Yes No –4.68 0.56 2.44\n2 α-Terpinyl acetate –5.5 –5.0 –3.35 –4.21 –2.36 High Yes No –4.69 0.55 3.13\n3 Capsaicin –6.4 –5.5 –3.53 –4.5 –4.87 High Yes No –5.62 0.55 2.32\n4 Carvone –6.2 –5.2 –2.41 –2.72 –2.16 High Yes No –5.29 0.55 3.33\n5 Cinnamaldehyde –5.7 –5.1 –2.17 –1.88 –2.4 High Yes No –5.76 0.55 1.65\n6 Cuminaldehyde –5.9 –5.1 –2.52 –2.37 –3.15 High Yes No –5.52 0.55 1.0\n7 Dipropyl disulfide –3.1 –3.0 –2.14 –3.42 –2.48 High Yes No –5.3 0.55 2.79\n8 Eucalyptol –5.2 –4.9 –2.52 –2.59 –2.45 High Yes No –5.3 0.55 3.65\n9 Linalool –5.5 –4.9 –2.4 –3.06 –1.84 High Yes No –5.13 0.55 2.74\n10 Vanillin –5.7 –4.8 –1.82 –1.78 –1.88 High Yes No –6.37 0.55 1.15\n11 Thymol –5.8 –5.3 –3.19 –3.4 –3.01 High Yes No –4.87 0.55 1.0\n12 Sabinene hydrate –5.2 –4.7 –2.07 –2.18 –1.91 High Yes No –5.74 0.55 2.82\n13 Piperine –7.3 –6.4 –3.74 –3.96 –3.0 High Yes No –5.58 0.55 2.92\n14 Menthol –5.6 –5.2 –2.88 –3.5 –1.48 High Yes No –4.84 0.55 2.63\n15 Eugenol –6.0 –5.0 –2.46 –2.53 –2.79 High Yes No –5.69 0.55 1.58\n16 Estragole –5.7 –4.8 –3.09 –3.24 –3.35 High Yes No –4.81 0.55 1.28\n17 Gingerol –6.1 –5.5 –2.96 –3.82 –4.58 High Yes No –6.14 0.55 2.81\n18 Shogaol –5.8 –5.4 –3.7 –4.67 –4.8 High Yes No –5.15 0.55 2.51\n19 Paradol –6.0 –4.6 –3.72 –4.79 –5.52 High Yes No –5.08 0.55 2.28\n20 Zingerone –6.0 –5.1 –1.8 –1.68 –3.1 High Yes No –6.7 0.55 1.52\n21 Borneol –5.7 –4.3 –2.51 –2.8 –1.91 High Yes No –5.31 0.55 3.43\n22 Bornyl acetate –5.3 –4.8 –3.63 –4.57 –2.58 High Yes No –4.44 0.55 3.64\n23 Citral –5.5 –4.7 –2.43 –3.05 –1.96 High Yes No –5.08 0.55 2.49\n24 Citronellal –4.8 –4.8 –2.88 –3.88 –2.33 High Yes No –4.52 0.55 2.57\n25 2-Undecanone –4.9 –4.3 –2.94 –4.15 –3.83 High Yes No –4.43 0.55 1.72\n26 Geranyl acetate –5.4 –4.8 –3.21 –4.3 –2.52 High Yes No –4.63 0.55 2.72\n27 Nerolidol –5.8 –5.0 –3.8 –4.99 –3.15 High Yes No –4.23 0.55 3.53\n28 Terpinen-4-ol –5.2 –5.5 –2.78 –3.36 –1.91 High Yes No –4.93 0.55 3.28\n29 Terpineol –5.7 –5.2 –2.87 –3.49 –1.69 High Yes No –4.83 0.55 3.24\n30 Decanal –4.7 –3.9 –2.67 –3.85 –3.44 High Yes No –4.56 0.55 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