Finally, a PCA-based scheme was used to visually characterize the spatial distributions of the three classes of compounds with similar molecular weight distributions. Conclusion If FASA- was used as a drug-likeness filter, more than 80% molecules in TCMCD were predicted to be drug-like. More...
Drug-Likeness, Physicochemical Properties, and Medicinal Chemistry Friendliness Compounds passing Lipinski's rule of five, Veber's rule, and Egan's rule are considered orally bioavailable. Lipinski's rule of five considers the parameters of molecular weight (MW) 500 Da, number of H-bond acceptors...
Simple molecular and physicochemical descriptors like molecular weight (MW), molecular refractivity (MR), count of specific atom types and polar surface area (PSA) are compiled in this section. The values are computed with OpenBabel9, version 2.3.0. The PSA is calculated using the fragmental tec...
Drug likeness is the degree to which certain compounds and well-known drugs are similar to each other. The foundation of this phenomenon rests on a delicate equilibrium between molecular and structural characteristics. The assessment of drug-likeness includes the evaluation of several molecular attribut...
The discovery of a drug is known to be quite cumbersome, both in terms of the microscopic fundamental research behind it and the industrial scale manufacturing process. A major concern in drug discovery is the acceleration of the process and cost reducti
All the designed chromen-2-ones possess drug-likeness properties since they violated only one of the Lipinski’s rule of five criteria (Molecular weight > 500). They have optimum profile of permeability and bioavailability as indicated by their bioavailability score of 0.55 (Martin 2005). ...
Molecular weight 357.32 g/mol Solubility 1.99e-01 mg/ml; 5.56e-04 mol/l Num. heavy atoms 26 Class Soluble Num. arom. heavy atoms 12 Log S (Ali) −4.96 Fraction Csp3 0.12 Solubility 3.96e-03 mg/ml; 1.11e-05 mol/l Num. rotatable bonds 8 Class Moderately soluble Num. H-bond acc...
The weight of each property in the ADMET-score was determined by three parameters: the accuracy rate of the model, the importance of the endpoint in the process of pharmacokinetics, and the usefulness index. The FDA-approved drugs from DrugBank, the small molecules from ChEMBL and the old ...
The Ro5 states that a compound is likely to have poor absorption or permeation when it has more than 5 hydrogen-bond donors, more than 10 hydrogen-bond acceptors, a molecular weight greater than 500 Da, and a calculated octanol–water partition coefficient greater than 5. Ghose et al. ...
Molecular weight(≤500 g/mol) 275.41 g/mol Yes Number of HB acceptors (≤10) 5 Yes Number of HB donors (≤5) 4 Yes Lipophilicity Log P (≤5) 0.91 Yes Molar refractivity (40–130) 74.15 Yes ADMET property analysis result shows MCMH has been non-ames toxic and non-carcinogenic. Human...