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 |