Table of Contents
What is TPSA value?
tPSA values ranged from 0.4 to 100 ng/mL, with a mean of 24.35±29.13 ng/mL and a median of 12.7 ng/mL.
What is the TPSA as calculated by Swiss Adme?
The PSA is calculated using the fragmental technique called topological polar surface area (TPSA), considering sulfur and phosphorus as polar atoms25.
What does polar surface area tell us?
The polar surface area (PSA) or topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms or molecules, primarily oxygen and nitrogen, also including their attached hydrogen atoms.
Is there a correlation between LogP and the polar surface area PSA of the molecule?
With, in broad terms, antibacterials having higher molecular weight, lower log P and higher polar surface area (PSA).
What is TPSA in drug?
Herein we used topological polar surface area (TPSA), a descriptor defined as the sum of surfaces of polar atoms in a molecule, to analyze drug transport by MRP1. We suggested that compounds with high TPSA are transported while those with low TPSA are not.
What is Clogp of a drug?
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.
What is Ghose filter?
The Ghose filter is a drug-like filter described in Ghose, AK.; Viswanadhan, VN.; Wendoloski JJ.: A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases., J. Comb. Chem., 1, 55, (1999) .
What is a good bioavailability score?
… The bioavailability score or ABS must be 0.55 to perform as a viable oral drug (34, 35).
What is TPSA in drug discovery?
Abstract. Molecular properties such as the molecular weight, hydrophobicity parameter logP, and the total polar surface area (TPSA) have been used extensively in modern drug discovery.
Why is TPSA important?
Since the first report of this topological polar surface area (TPSA), it has become extremely popular in medicinal chemistry for virtual screening [5–8] and for predicting ADME properties, including blood-brain barrier crossing tendency [9–18].
What is Brenk filter?
The PAINS is a filter that helps to identify the molecule, whether it is a response or not against the biological assays, and Brenk is a filter to identify compounds that have the accepted toxic level, chemical reactivity, and metabolically unstable.
What is TPSA in drugs?
What is TPSA used for in biology?
The TPSA could also be used to predict the bioavailability of compounds in terms of their transportation across a lipid bilayer membrane that is closely packed, such as the gastrointestinal tract (GT) and the blood-brain barrier (BBB) [68].
What is the TPSA of 12 compounds?
The TPSA is not a very appropriate descriptor for this data set since it only has 2 distinct values for the 12 compounds. The negative contribution of TPSA in Model 12 can be attributed to the detrimental effect of the hydrogen bond donor group, NH, on the R3side chain of XII, as found in 12which had Ki= 350 nM towards MT1 and had the highest TPSA.
How does TPSA affect permeabilization?
This implies that a compound with a low TPSA has a higher propensity for transport across a lipid-bilayer membrane that is tightly packed, such as the GIT, and across the blood-brain barrier (BBB), while compounds with high TPSA demonstrate potential difficulties in permeabilization [48]. …
What is the relationship between TNF-α inhibition and TPSA levels?
TPSA shows a positive correlation with TNF-α inhibition. This positive correlation occurs because some of the moderately active compounds like 18(IC50= 2.4 μM) had the highest TPSA of 100.9 whereas the comparatively less active compound 5(IC50= 25.4 μM) had the lowest TPSA of 59.8 in the data set considered for Model 10a.