. 2021 Aug 20;10(8):1011. doi: 10.3390/antibiotics10081011

Table 2.

ADMET properties of selected ligands.

Compounds	Molecular Formula	Molecular Weight	HBA	HBD	TPSA	Log P−0.7–5	Log S 0–6	GI Absorption	BBB Permeant	CYPP1A2 Inhibitor	CYP2D6 Inhibitor	Log Kp (Skin Permeation), cm/s	Lipinski Violations	Ghose Violations	Veber Violations	Bioavailability Score
Glycyrrhizin	C₄₂H₆₂O₁₆	822.93	16	8	267.04	1.49	−6.24	Low	No	No	No	−9.33	3 MW > 500, NorO > 10, NHorOH > 5	3 MW > 480, MR > 130, atoms > 70	1 TPSA > 140	0.11
18,β Glycyrrhetinic acid	C₃₀H₄₆O₅	470.68	4	2	74.6	5.13	−6.15	High	No	No	No	−4.27	1 MLOGP.4.16	3 WLOGP > 5.6, MR > 130.	Yes	1.56
Rhodiolin	C₂₅H₂₀O₁₀	480.42	10	5	159.05	2.3	−4.99	Low	No	No	No	−7.02	0	1 MW > 480	1 TPSA > 140	0.55
Baicalin	C₂₁H₁₈O₁₁	446.36	11	6	187.12	0.25	−3.41	Low	No	No	No	−8.23	3 NorO.10, NHorOH > 5	Yes	1 TPSA > 140	0.11
Hesperidin	C₂₈H₃₄O₁₅	610.56	15	8	234.29	−1.06	−3.28	Low	No	No	No	−10.12	3 MW > 500, NorO > 10, NHorOH > 5	4 MW > 480, WLOGP < 0.4, MR > 130, #atoms > 70	1 TPSA > 140	0.17
Solophenol A	C₃₀H₃₆O₆	492.6	6	4	107.22	5.69	−7.5	Low	No	No	No	−3.8	0	4 MW > 480, WLOGP < 0.4, MR > 130, #atoms > 71	1 TPSA > 140	0.55
Naringin	C₂₆H₃₀O₁₄	566.51	14	8	225.06	−0.99	−2.68	Low	No	No	No	−10.39	3 MW > 500, NorO > 10, NHorOH > 5	3MW > 480, WLOGP < 0.4 MR > 130,	1 TPSA > 140	0.17
Lopinavir	C₃₇H₄₈N₄O₅	628.8	5	4	120	4.37	−6.64	High	No	No	No	−5.93	1 MW > 500	3 MW > 480, MR > 130, #atoms > 70	1 Rotors > 10	0.55

HBA: Number of Hydrogen bond acceptors HBD: Number of hydrogen bond donor, TPSA: Tropological polar surface area.