Integrating In Silico and In Vitro Approaches to Screen the Antidiabetic Properties from Tabernaemontana divaricata (Jasmine) Flowers

Table 6

Drug-likeness and medicinal properties of flower extract of T. divaricate.

Drug-likeness							Medicinal chemistry
Compound	Lipinski	Ghose	Veber	Egen	Muegge	Bioavailability score	PAINS	Leadlikeness	Synthetic accessibility
Dodecatriene	Yes; 1 violation	Yes	Yes	Yes	No; 2 violation	0.55	0 alert	No; 2 violation	3.42
Cyclohexane propanoic acid	Yes; 0 violation	Yes	Yes	Yes	No; 1 violation	0.55	0 alert	No; 1 violation	2.20
D-Glucopyranoside	No; 3 violation	No; 2 violation	No; 1 violation	No; 1 violation	No; 4 violation	0.17	0 alert	No; 2 violation	6.23
Vitamin D3	No; 1 violation	No; 2 violation	Yes	No; 1 violation	No; 2 violation	0.55	0 alert	No; 2 violation	6.02
Desulphosinigrin	Yes; 0 violation	No; 1 violation	No; 1 violation	No; 1 violation	Yes	0.55	0 alert	Yes	5.14
Lactose	No; 2 violation	No; 1 violation	No; 1 violation	No; 1 violation	No; 4 violation	0.17	0 alert	Yes	5.41
n-Hexadecanoic acid	Yes; 1 violation	Yes	No; 1 violation	Yes	No; 1 violation	0.85	0 alert	No; 2 violation	2.31
Cyclopropane tetradecanoic acid	Yes; 1 violation	No; 2 violation	No; 1 violation	No; 1 violation	No; 2 violation	0.55	0 alert	No; 3 violation	4.30
Octadecadienoic; acid	Yes; 1 violation	No; 1 violation	No; 1 violation	No; 1 violation	No; 1 violation	0.85	0 alert	No; 2 violation	3.10
Phthalonitrile	Yes; 0 violation	Yes	Yes	Yes	Yes	0.55	0 alert	No; 1 violation	2.73
Octadecatrienoic acid	Yes; 0 violation	No; 2 violation	No; 1 violation	Yes	No; 2 violation	0.55	0 alert	No; 3 violation	4.54
Squalene	Yes; 1 violation	No; 3 violation	No; 1 violation	No; 1 violation	No; 2 violation	0.55	0 alert	No; 3 violation	4.73
Cholestan	Yes; 1 violation	No; 2 violation	Yes	No; 1 violation	No; 2 violation	0.55	0 alert	No; 2violation	5.30
Vitamin A aldehyde	Yes; 1 violation	No; 1 violation	Yes	Yes	No; 2 violation	0.55	0 alert	No; 1 violation	4.16
1-Heptatriacotanol	No; 2 violation	No; 4 violation	No; 1 violation	No; 1 violation	No; 3 violation	0.17	0 alert	No; 3 violation	4.87
Methyl ester	Yes; 1 violation	No; 3 violation	Yes	No; 1 violation	No; 1 violation	0.55	0 alert	No; 2 violation	6.04
Acetaldehyde	Yes; 0 violation	No; 3 violation	Yes	Yes	No; 3 violation	0.55	0 alert	No; 1 violation	1.00
2-Phenylthiolane	Yes; 0 violation	Yes	Yes	Yes	No; 2 violation	0.55	0 alert	No; 1 violation	2.41
Propanamide	Yes; 0 violation	No; 3 violation	Yes	Yes	No; 2 violation	0.55	0 alert	No; 1 violation	1.00
Cyclopropane	Yes; 0 violation	No; 3 violation	Yes	Yes	No; 3 violation	0.55	0 alert	No; 1 violation	1.00
Cyclohexene, 3-ethenyl	Yes; 0 violation	No; 2 violation	Yes	Yes	No; 2 violation	0.55	0 alert	No; 1 violation	3.20
N-Methylallylamine	Yes;0 violation	No; 3 violation	Yes	Yes	No; 3 violation	0.55	0 alert	No; 1 violation	1.02
Tetrazole	Yes; 0 violation	No; 4 violation	Yes	Yes	No; 2 violation	0.56	0 alert	No; 1 violation	2.12
Benzene dicarboxylic acid	Yes; 1 violation	No; 1 violation	No; 1 violation	No; 1 violation	No; 2 violation	0.55	0 alert	No; 3 violation	3.41
Methylnonadecane	Yes; 1 violation	No; 1 violation	No; 1 violation	No; 1 violation	No; 3 violation	0.55	0 alert	No; 2 violation	2.72
Phthalic acid	Yes; 1 violation	No; 2 violation	No; 1 violation	No; 1 violation	No; 2 violation	0.55	0 alert	No; 3 violation	3.65