Lipinski's Rule of Five states that, in general, an orally active drug has: 1. Not more than 5 hydrogen bond donors (OH and NH groups); 2. Not more than 10 hydrogen bond acceptors (notably N and O); 3. A molecular weight under 500 g/mol; and 4. A partition coefficient log P ...
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...
If library design is driven primarily by the ease-of synthesis and structural diversity of an array of compounds, it is likely that significant portions of the library will have undesirable properties, for example, high molecular weight or low solubility. For libraries containing many thousands of ...
In this paper, drug-likeness and correlation were performed on variables such as average molecular weight, hydrogen bond, polar surface area, flexible rotatable bond and lipid-water partition coefficient of tinib anti-tumor drugs. Data range for reference was obtain to better the design and ...
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...
LogS (SILICON-IT) of the anti-inflammatory clerodane diterpenoids vs Molecular weight (top); Log S (SILICON-IT) of the anti-inflammatory clerodane diterpenoids vs LogP (SILICON-IT) (bottom) Full size image Compliance of clerodane diterpenoids with the rules of drug-likeness The “5 Rules”...
molecular weight NCEs new chemical entities NP natural product NRB number of rotatable bonds PBF the plane of Best Fit PCA principal component analysis PMI Principal Moment of Inertia PPI protein–protein interactions PSA polar surface area QED ...
High speed Molecular properties calculator can be licensedfrom Molsoft for the local use in the batch mode. For more information mail us at info@molsoft.com Draw the structure and click the button below. C N O F P S H [..] ⇒ -/+ 13C T Read more about molecular property ...
“rule of five,” which propose that a molecule possess drug-likeness properties only when its molecular weight (mol. wt.) < 500, its number of hydrogen bond donors (HBD) < 5, its number of hydrogen bond acceptors (HBA) < 10, and its partition coefficient octanol/ water ...
However, predictions from ADMETLab 3.0 were almost similar: ALA with a molecular weight of 278.22 g/mol, EPA at 302.22 g/mol, and DHA at 328.24 g/mol. Significant discrepancies were observed in lipophilicity, with ADMETLab 3.0 predicting Log Po/wvalues of 6.461 for ALA, 6.477 for EPA, ...