Chemical and Biological Technologies in Agriculture

Table 7 Osiris calculation of MCM, MCFA and reference drug

From: Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2

Compound	Osiris calculations
Compound	cLogP	Solubility	MW	Drug-likeliness	Drug score	Toxicity
Monolaurin	3.59	− 2.95	274	− 25.4	0.41	–
Monocaprin	2.68	− 2.41	246	− 25.4	0.45	–
Monocaprylin	1.77	− 1.87	218	− 25.52	0.47	–
Monocaproin	0.86	− 1.33	190	− 15.74	0.17	–
Monomyristin	4.49	− 3.49	302	− 25.44	0.35	–
Caproic acid	1.52	− 1.54	116	− 13.09	0.17	M, I
Caprylic acid	2.43	− 2.08	144	− 25.32	0.17	M, I
Capric acid	3.34	− 2.62	172	− 25.22	0.16	M, I
Lauric acid	4.24	− 3.16	200	− 26.22	0.08	M, T, I
Myristic acid	5.15	− 3.70	228	− 25.22	0.12	M, I
Reference molecule
Aspirin	1.13	− 1.93	180	− 0.48	0.14	M, T, R
Ibuprofen	3.00	− 2.89	206	3.97	0.31	M, R
Paracetamol	1.02	− 1.66	151	1.93	0.20	M, T, R

clogP: LogP (octanol/water partition coefficient), MW: Molecular Weight, M: Mutagenic, I: Irritant, T: Tumorigenic, R: Reproductive effective, no toxicity: -

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