What does XLOGP3 AA mean?
XLOGP3-AA is an atom-additive method that calculates log P by adding up contributions from each atom in the given molecule. Each atom is categorized into one of the 83 basic atom types or the four terminal groups suggested by Cheng et al.
What does log p value tell you?
The Log P value of the compound indicates the permeability of the drugs to reach the target tissue in the body. All the investigated compounds are lipophilic because the Log P > 0 (or P > 1) (Table 3).
What does a high log D value mean?
Highly lipophilic compounds (logD7.4 > 3.5) are likely to have: Poor aqueous solubility that can compromise intestinal absorption. High first-pass metabolism, leading to high in vivo clearance and contributing to low oral bioavailability.
What does a positive log P mean?
LogP gives you an indication of how well the molecule will partition into the organic elution solvent. The higher the logP, the more likely the compound will partition from the SLE phase into the organic elution solvent like dichloromethane, ethyl acetate or MTBE.
What does a high polar surface area mean?
Molecules with a polar surface area of greater than 140 angstroms squared (Å2) tend to be poor at permeating cell membranes. For molecules to penetrate the blood–brain barrier (and thus act on receptors in the central nervous system), a PSA less than 90 Å2 is usually needed.
What affects logP?
It has been shown that the log P of a compound can be determined by the sum of its non-overlapping molecular fragments (defined as one or more atoms covalently bound to each other within the molecule).
What does a log P of 1 mean?
In contrast, a peptide with a log P equal to -1 indicates that the concentration is at a 1:10 ratio in organic to aqueous phase. This peptide is hydrophilic and can be dissolved directly in an aqueous buffer.
What is a good LogD?
An optimal range for lipophilicity tends to be if the compound has a Log D value between 0 and 3. Typically, these compounds have a good balance between solubility and permeability and this range tends to be optimal for oral absorption and cell membrane permeation.
What does a negative logP mean?
preferential solubility in
A negative logP value indicates preferential solubility in water and a positive value indicates an affinity for octanol.
What is LogD value of a drug?
Log D 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 Log P = Log D throughout pH range, whereas for ionizable compounds Log D takes into account the partition of both ionized and non-ionized forms.
What has polar surface area ever done for drug discovery?
Consideration of PSA is shown to assist in the improvement of cellular potency, intestinal absorption and blood-brain barrier permeation or restriction to the peripheral circulation.
What is xlogp3?
W e have developed a new method, i.e. XLOGP3, for the fast calculation of logP. Its predecessor, XLOGP and XLOGP2 (ref. 1 and 2), which are atom-additive methods with well-defined correction factors, have already gained their popularity in this field for their applicability and fair accuracy.
What is the molecular weight of xlogp3 29?
For size, the molecular weight (MW calculated by OpenBabel) should be between 150 and 500 g/mol. For polarity, the TPSA 25 should be between 20 and 130Å 2. For solubility, log S (calculated with the ESOL model 36) should not exceed 6. For lipophilicity, XLOGP3 29 should be in the range from −0.7 to +6.0.
What does the pink area of xlogp3 indicate?
The pink area represents the optimal range for each properties (lipophilicity: XLOGP3 between −0.7 and +5.0, size: MW between 150 and 500 g/mol, polarity: TPSA between 20 and 130 Å 2, solubility: log S not higher than 6, saturation: fraction of carbons in the sp 3 hybridization not less than 0.25, and flexibility: no more than 9 rotatable bonds.
What is XLogP and why is it important?
Lower XlogP values are more water soluble, and higher XlogP values are more non-polar soluble. Toluene and xylene, will only usually extract alkaloids with an XlogP of about 1.7 or higher.