Table 2.

Predicted ADME and drug-likeness properties (SwissADME) of phenolics from Achillea fragrantissima

	Bioavailability radar	ADMET properties
3-Caffeoyl-4-feruloylquinic acid		• Size: MW = 530.48 g/mol • Num. H-bond donors:6 • Num. H-bond acceptors: 12 • Flexibility: number of rotatable bonds = 10 • Saturation: fraction Csp3 = 0.27 • TPSA (polarity): 200.28 Å2 • Molar refractivity: 131.37 • Log Po/w = 1.703 • Lipophilicity: XLOGP3 = 6.54 • Solubility: logS (ESOL) = -3.06 • Bioavailability score = 0.55 • BBB permeant: no • CYP1A2(No), CYP2C19(No), CYP2C9 (No), CYP2D6(No), and CYP3A4(No) • GI absorption: high • P-gp substrate: no • Lipinski (druglikeness): yes; 1 violation: MW > 500
Chlorogenic acid		• Size: MW = 354.31 g/mol • Num. H-bond donors:6 • Num. H-bond acceptors: 9 • Flexibility: number of rotatable bonds = 5 • Saturation: fraction Csp3 = 0.38 • TPSA (polarity): 164.75 Å2 • Molar refractivity: 83.50 • Log Po/w = -0.39 • Lipophilicity: XLOGP3 = -0.42 • Solubility: logS (ESOL) = -1.62 • Bioavailability score = 0.11 • BBB permeant: no • Log Kp (skin permeation) = -8.76 cm/s • CYP1A2(No), CYP2C19(No), CYP2C9 (No), CYP2D6(No), and CYP3A4(No) • GI absorption: high • P-gp substrate: no • Lipinski (druglikeness): Yes; 1 violation: NH or OH > 5
Salvianolic acid B		• Size: MW = 718.61 g/mol • Num. H-bond donors:9 • Num. H-bond acceptors: 16 • Flexibility: number of rotatable bonds = 14 • Saturation: fraction Csp3 = 0.17 • TPSA (polarity): 278.04 Å2 • Molar refractivity: 178.07 • Log Po/w = 2.23 • Lipophilicity: XLOGP3 = 3.98 • Solubility: logS (ESOL) = -6.22 • Bioavailability score = 0.11 • BBB permeant: no • Log Kp (skin permeation) = -7.86 cm/s • CYP1A2(No), CYP2C19(No), CYP2C9 (No), CYP2D6(No), and CYP3A4(No) • GI absorption: low • P-gp substrate: no • Lipinski (druglikeness): no; 3 violations: MW > 500, N or O > 10, NH or OH > 5