Table 8 In silico pharmacokinetic predictions (drug likeness and ADTE) of isolated compounds 1–3 computed by SwissADME and PreADMET tool
Predicted Parameter | Compounds | |||||||
|---|---|---|---|---|---|---|---|---|
1 | 2 | 3 | ||||||
Drug likeness | ||||||||
Formula | C29H50O | C21H24O11 | C35H60O6 | |||||
MW (g/mol) | 414.71 | 452.41 | 576.85 | |||||
NHD | 1 | 8 | 4 | |||||
NHA | 1 | 11 | 6 | |||||
LogP (iLogP) | 4.89 | 1.55 | 5.29 | |||||
Lipinski’s RO5 | Yes | No, 2 violation | No, 1 violation | |||||
NRB | 6 | 4 | 9 | |||||
TPSA (A°2) | 20.23 | 189.53 | 99.38 | |||||
Veber’s rule | Yes | No | Yes | |||||
ADME predictions | ||||||||
log Kp cm/s | − 2.69 | − 10.08 | − 4.32 | |||||
GIA | Low | Low | Low | |||||
BBB | No | No | No | |||||
Inhibitory interaction | ||||||||
P-gp substrate | No | No | No | |||||
CYP1A2 inhibitor | No | No | No | |||||
CYP2C19 inhibitor | No | No | No | |||||
CYP2C9 inhibitor | No | No | No | |||||
CYP2D6 inhibitor | No | No | No | |||||
CYP3A4 inhibitor | No | No | No | |||||