Table 3.

Calculated drug-likeness properties for the most qualified cat’s claw components.

Compound	M.W.^a	PSA^b	n-Rot bond (0–10)	n-ON (<10)^c	n-OHNH^d	Log P_o/w^e	Log K_HSA^f	Caco-2^g (nm s^–1)	App. MDCK (nm s^–1)^h	% HIAⁱ	Lipinski rule of five (≤1)
Speciophylline	368.432	82.804	1	8	1	1.709	–0.044	307	153	81	0
Uncarine F	368.432	85.271	2	6	1	1.826	–0.016	342	171	83	0
Uncaric acid	488.706	82.031	1	5	4	4.192	0.580	135	72	90	0
Cadambine	544.557	158.806	8	11	5	0.037	–0.592	27	11	27	1
3-iDihydrcadambine	560.600	156.433	6	12	6	–0.707	–0.839	16	6	6	2
3-Dihydrocadambine	546.573	172.263	5	12	6	–0.576	–0.827	13	5	5	2
Proanthocyanidin B2	578.528	209.177	3	12	10	0.505	–0.300	1	1	<25	2
Proanthocyanidin C1	866.784	316.351	5	18	15	0.217	–0.336	0	0	0	3
Proanthocyanidin B4	578.528	209.177	3	12	10	0.505	–0.300	1	1	<25	2
Epiafzelechin-4β-8	562.529	191.954	3	11	9	0.880	–0.149	5	1	6	2
QAG-1	957.117	312.05	10	19	11	–0.455	–1.266	1	0	0	3
QAG-2	957.117	263.06	10	19	11	–0.455	–1.266	1	0	0	3
QAG-4	780.948	204.447	7	14	8	1.491	–0.443	5	2	10	3
QAG-5	796.948	226.081	8	15	9	0.434	–0.924	2	0	0	3
QAG-6	780.948	204.507	7	14	8	1.220	–0.677	6	2	9	3
HepOS^j	2291.77	1373.67	46	80	12	<0.0	–	–	–	–	5

^{^a}

Molecular weight of the hybrid (150–500).

^{^b}

Polar surface area (PSA) (7.0–200 Å²).

^{^c}

n-ON number of hydrogen bond acceptors <10.

^{^d}

n-OHNH number of hydrogens bonds donors ≤5.

^{^e}

Octanol water partition coefficient (log P_o/w) (–2.0 to 5.0).

^{^f}

Binding-serum albumin (K_HSA) (–1.5 to 1.5).

^{^g}

Human intestinal permeation (<25 poor, >500 great).

^{^h}

Madin–Darby canine kidney (MDCK) cells permeation.

^ⁱ

Human intestinal absorption (% HIA) (>80% is high, <25% is poor).

^{^j}

Heparin octasaccharide used as positive reference in this work.