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Table 8 Key details of top molecules with predicted targets for anti-cancer and anti-obesity, probable rule-of-5, predicted LogGI50 with predicted H-, and p values

From: Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta

SI. No Mol. name Mol. wt Predicted
LogG150/H-/p val Target RO5 violations Liability Comment
Anti-cancer Anti-obesity Druggability Hepatic HERG, renal issues
M2 Antirhine 296.411 −5.41/0.39/0.05 5HT2A,BC Good CYP2D6 None predicted
M3 3-Epi-antirhine 296.411 −5.41/0.39/0.05 5HT2A,B Good CYP2D6 None predicted
M5 Condylocarpine 322.406 −5.73/0.42/0.03 Negative Good None None predicted
M8 Eburnamine 296.411 −5.10/0.74/0.01 5HT2A,BC Good 2D6,3A4 None predicted
M9 Eburnamonine 294.396 −5.10/1.00/0.01 5HT2A,BC Good 2D6,3A4 None predicted
M22 Taberonine 336.433 −5.73/0.67/0.01 Negative Good None None predicted
M37 Ursolic acid 456.707 −5.12/1.00/0.00 Negative Moderate (LogP) None Highly hydrophobic
M38 Stigmasterol 412.698 −5.92/0.93/0.04 Negative Moderate (LogP) CYP17A1 Highly hydrophobic
M39 Olenaolic acid 456.707 −5.12/0.71/0.07 Negative Moderate (LogP) None Highly hydrophobic
M44 (+)-Vincadiformine 338.449 −5.73/0.56/0.02 5HT3A Good None None predicted
M45 (−)-Vincadiformine 338.449 −5.73/0.56/0.02 5HT3A Good None None predicted
M69 (−)-16R,21R-Omethyleburma nine 310.438 −5.10/0.55/0.02 5HT2A,BC Good CYP2D6 None predicted
M73 15-Hydroxy-vincadifformine 354.448 −5.73/0.56/0.02 5HT2A,BC Good None None predicted
M74 Dihydroburnamenine 280.412 −5.10/0.63/0.01 Negative Good 2D6,3A4 None predicted