TABLE 5.

ADME and drug likeness properties of selected bioactive isolated compounds from methanol extract of C. gigantea.

Compound name	MW a	HB donors b	HB acceptors c	SASAd	QPlogPo/we	QPlogBBf	QPlogSg	%Human oral absorption h
Vitamin E acetate	472.75	0	3.25	772.266	8.151	−0.358	−7.034	100
Methyl gamma-linolenate	292.461	0	2	609.328	5.485	−0.605	−4.60	100
Clionasterol	414.713	1	1.7	756.851	7.473	−0.337	−8.353	100
Juniper camphor	222.37	1	0.75	450.587	3.96	0.391	−3.965	100
Ethyl 4-fluoro-1-methyl-1H-imidazole-5-carboxylate	172.159	0	3.5	390.235	1.207	−0.098	−1.605	92.876
Bicyclo[3.3.1]nonane-2,4-dione, 9,9-dimethoxy-	212.245	0	5.5	407.383	0.545	−0.235	−0.732	86.661
Alpha-amyrin	426.724	1	1.7	674.998	6.947	0.191	−7.806	100
Moretenone	424.709	0	2	692.442	7.036	0.163	−8.129	100
6-Methoxy-2,5,8-trimethyl 2-(4,8,12trimethyltridecyl) 3,4-dihydrochromene	430.713	0	1.5	753.331	6.351	0.986	−12.387	100
Betulinaldehyde	440.708	1	3.7	690.396	5.918	−0.34	−7.009	100
Bicyclo[4.3.0]nonane, 1 isopropenyl-4,5-dimethyl-5-phenylsulfonylmethyl	346.527	0	4	588.762	4.457	−0.013	−4.629	100
Tert-Butyl(5-isopropyl-2-methylphenoxy)dimethylsilane	264.482	0	0.85	550.079	4.574	0.746	−7.589	100
Behenyl behenate	649.178	0	3	1729.5	15.728	−0.045	−27.42	100
Ergost-5-en-3-ol, (3.beta.,24R)-	400.687	1	1.7	745.016	7.225	−0.283	−8.295	100
Erucic acid	338.573	1	2.75	861.367	6.08	−0.755	−10.855	100
Glyceryl palmitate	330.507	2	5	886.624	4.614	−1.036	−10.395	100
Methyl heneicosanoate	340.588	1	3	903.182	6.741	0.158	−11.692	100
Methyl palmitate	270.454	0	2	721.861	5.815	−0.926	−6.57	100
Ethyl linoleate	308.503	0	3	670.733	4.826	0.25	−7.357	100
1,3-Dihydroxypropan-2-yl (9E,12E,15E)-octadeca 9,12,15-trienoate	352.513	2	4	812.017	4.485	−0.584	−9.404	100
Palmitic acid	256.428	1	2	678.44	5.303	−1.492	−5.64	87.371
Stearic acid	284.481	1	2.75	770.357	4.965	−0.704	−9.168	100
Glyceryl monostearate	358.56	2	5	960.581	5.385	−1.107	−11.735	100
Olean-12-en-3-ol, acetate, (3.beta.)-	454.735	0	2	725.863	7.292	−0.223	−8.762	100
Methyl pentadecanoate	256.428	0	2	688.711	5.42	−0.848	−6.105	100
Phytol	296.535	1	1.7	639.152	5.819	−0.767	−5.024	100
Tridecanedial	212.331	0	4	573.453	2.492	−1.633	−3.036	88.392
Trilinolein	—	—	—	—	—	—	—	—
Methyl n-undecanoate	200.32	0	2	556.54	3.834	−0.542	−4.251	100
Vitamin E	430.713	1	1.5	732.405	7.983	−0.522	−6.998	100
Nelfinavir	567.785	4	9.95	922.327	4.344	−0.966	−5.652	79.965
Lopinavir	628.81	9.833	3.083	822.525	4.933	0.195	−7.416	96.153

^aMolecular weight (acceptable range: < 500).

^bHydrogen bond donor (acceptable range: ≤5).

^cHydrogen bond acceptor (acceptable range: ≤10).

^dTotal Solvent Accessible Surface Area in using a probe with a 1.4 radius (acceptable range: 300–1,000).

^ePredicted octanol/water partition coefficient (acceptable range: − 2–6.5).

^fPredicted blood-brain partition co-efficient (acceptable range: −3–1.2).

^gPredicted aqueous solubility, S in mol/dm⁻³ (acceptable range: −6.5–0.5).

^hPredicted human oral absorption on 0–100% scale (<25% is poor and >80% is high).