Predictive models parameters | Compound 1 | |
---|---|---|
Physicochemical Properties | Molecular Weight | 584.87Â g/mol |
Fraction Csp3 | 0.50 | |
Rotatable bonds | 10 | |
H-bond acceptors | 3 | |
H-bond donors | 2 | |
Molar Refractivity | 186.28 | |
Topological polar surface area (TPSA) | 52.99 Ų | |
Lipophilicity | Log Po/w (XLOGP3) | 10.34 |
Log Po/w (WLOGP) | 9.76 | |
Log Po/w (MLOGP) | 6.15 | |
Solubility | Log S (ESOL) | -5.66 |
Solubility | 2 1.28e-03Â mg/ml; 2.18e-06Â mol/l | |
Class | Moderately soluble | |
Druglikeness | Lipinski (RO5) | No; 2 violations: MW > 500, MLOGP > 4.15 |
Ghose | No; 4 violations: MW > 480, WLOGP > 5.6, MR > 130, #atoms > 70 | |
Veber | Yes | |
Bioavailability Score | 0.17 | |
Leadlikness | Rule of three (RO3) | No; 3 violations: MW > 350, Rotors > 7, XLOGP3 > 3.5 |
Synthetic accessibility | 7.37 |