What is a good Alogp?
A drug targeting the central nervous system (CNS) should ideally have a logP value around 2;2 for oral and intestinal absorption the idea value is 1.35–1.8, while a drug intended for sub-lingual absorption should have a logP value >5.
What is cLogP of a drug?
This coefficient can be experimentally measured or predicted computationally, in which case it is sometimes called “cLogP”. Potency at the biological target. When associated with low clearance, high potency also allows for low total dose, which lowers the risk of idiosyncratic drug reactions.
How is cLogP calculated?
cLogP Calculation The logP value of a compound, which is the logarithm of its partition coefficient between n-octanol and water log(coctanol/cwater), is a well established measure of the compound’s hydrophilicity. Low hydrophilicities and therefore high logP values cause poor absorption or permeation.
Is cLogP the same as logP?
What is the difference between logP and ClogP? Solution: They are just two different methods for calculating logP. Log(p) (partition coefficient for n-octanol/water) – three fragmentation methods are used to predict the log(p) values.
How many drug-like molecules are there?
PubChem contains currently 37 million unique molecules including common drugs and agrochemicals, structures extracted from patents, and large numbers of samples from numerous compound providers.
What does a negative log D mean?
Negative values of logD (-1.44 to 0) in the physiologically relevant pH range (pH 1–8) lead us to conclude that this compound would be more susceptible to higher aqueous solubility and of lower lipophilicity in the body. As a result we would expect membrane permeability to be poor.
What is Veber’s rule?
Veber’s Rule further questions a 500 molecular weight cutoff. The polar surface area and the number of rotatable bonds has been found to better discriminate between compounds that are orally active and those that are not for a large data set of compounds in the rat.
What is log Kow value?
Definition. “log Kow” is a ratio value without a unit and is normally used in the decadic logarithm (“log” in log Kow). This value stands for the octanol/water partition coefficient. Consequently, this means the higher the log Kow, the more soluble the substance is in fatty (nonpolar) substances.
What is the difference between logP and log D?
LogD is a distribution coefficient widely used to measure the lipophilicity of ionizable compounds, where the partition is a function of the pH. For non-ionizable compounds LogP = LogD throughout pH range, whereas for ionizable compounds LogD takes into account the partition of both ionized and non-ionized forms.
How do you find the logP of a drug?
Measurement of LogP can be undertaken in a variety of ways, the most common is the shake-flask method, which consists of dissolving some of the solute in question in a volume of octanol and water, shaking for a period of time, then measuring the concentration of the solute in each solvent.
What is a good ligand efficiency?
LLE is also referred to in the literature as LipE (lipophilic efficiency)43; LLE and LipE are defined identically and in this paper we use the term LLE. Proposed acceptable values of LE and LLE (based on cLogP) for drug candidates are as follows: LE >∼0.3 kcal per mole per heavy atom (Ref. 26) and LLE >∼5 (Ref.
What is AlogP (AlogP)?
Crippen et al. first proposed such a method in a series of papers in the late 80’s, with the refined version dubbed “AlogP”. 1 The method is effectively a table look-up per atom, and there are plenty of free AlogP calculators available.
What does LogP mean in chemistry?
The logP value of a compound, which is the logarithm of its partition coefficient between n-octanol and water log (c octanol /c water ), is a well established measure of the compound’s hydrophilicity. Low hydrophilicities and therefore high logP values cause poor absorption or permeation.
What is the difference between logP and cLogP?
When chemists talk about ClogP they are usually erroneously referring to “calculated” logP. To a CADD scientist, ClogP means something different – ClogP is a proprietary method (owned by BioByte Corp. / Pomona College) used to predict logP.
How can I Predict logP and cLogP values in CambridgeSoft?
Values for LogP and CLogP can be predicted and looked up in all CambridgeSoft software. This video demonstrates: ChemDraw’s “Chemical Properties” window predicts LogP and CLogP for almost all substances.