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Topic: CLogP

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LogP

Nihon Keizai Shimbun

Bioavailability

ADSL

Damon

United States armed forces

Frankenstein

Fort Worth, Texas

July 16

	cLogP Calculation - Osiris Property Explorer
		Our in-house logP calculation method is implemented as increment system adding contributions of every atom based on its atom type.
		Alltogether the cLogP predicting engine distinguishes 368 atom types which are composed of various properties of the atom itself (atomic no and ring membership) as its direct neighbours (bond type, aromaticity state and encoded atomic no).
		More than 5000 compounds with experimentally determined logP values were used as training set to optimize the 369 contribution values associated with the atom types.
	www.organic-chemistry.org /prog/peo/cLogP.html (193 words)

	IngentaConnect Use of physicochemical calculation of pKa and CLogP to predict ph... (Site not responding. Last check: )
		Physicochemical molecular calculations of molecular weight, ClogP (partition coefficient octanol/water), logD at pH 7.4, and pKa were performed, for the cationic amphiphilic compounds chlorpromazine, amiodarone, imipramine, propranolol and fluoxetine, and for the structurally related compounds 1-phenylpiperazine (1-PHP), gepirone (and its major metabolites, 3-OH-gepirone and 1-pyrimidinylpiperazine [1-PP]), and buspirone.
		ClogP and calculated pKa cluster differently for the amphiphilic drugs compared to the chemical series of piperazines.
		Finally, the discriminative power of these physicochemical ClogP and pKa calculations to predict phospholipidosis-inducing potential was further validated by extension of the set of compounds.
	www.ingentaconnect.com /content/urban/311/2004/00000055/00000005/art00004 (408 words)

	IngentaConnect Use of physicochemical calculation of pKa and CLogP to predict ph... (Site not responding. Last check: )
		Physicochemical molecular calculations of molecular weight, ClogP (partition coefficient octanol/water), logD at pH 7.4, and pKa were performed, for the cationic amphiphilic compounds chlorpromazine, amiodarone, imipramine, propranolol and fluoxetine, and for the structurally related compounds 1-phenylpiperazine (1-PHP), gepirone (and its major metabolites, 3-OH-gepirone and 1-pyrimidinylpiperazine [1-PP]), and buspirone.
		ClogP and calculated pKa cluster differently for the amphiphilic drugs compared to the chemical series of piperazines.
		Finally, the discriminative power of these physicochemical ClogP and pKa calculations to predict phospholipidosis-inducing potential was further validated by extension of the set of compounds.
	ingentaconnect.com /content/urban/311/2004/00000055/00000005/art00004 (408 words)

	Pharma Algorithms > Publications > Abstract
		The validity of log P calculations is checked for the substructure methods CLOGP, KOWWIN, and AB/logP and the whole-molecule method SciLogP via experimental log P for 174 molecules, comprising 90 simple organics and 84 more complex drugs.
		In a second step, we compared the validity of the calculation programs focussing on structural factors with a critical impact on log P such as resonance and H-bonding interactions.
		CLOGP and KOWWIN were developed in a long iterative process, using simple organics for increment derivation and complex drugs for algorithm refinement.
	www.ap-algorithms.com /abstract_logp.htm (313 words)

	esp@cenet description view
		If ClogP values can be calculated for more than one tautomeric form of a single compound and at least one of those values is within the specified range for that class, then the compound is within the scope of the invention.
		The hydrophobic/hydrophilic nature of a compound can be estimated by calculation of its partition coefficient between octanol and water (ClogP) using the MEDCHEM program, and this has been used herein to define the range of values of ClogP for each class of compound within which they exhibit the desired effect.
		For most examples, the ClogP should not be lower than 2.0 and it is preferred that the ClogP of the compound be at least 3.0.
	v3.espacenet.com /textdes?IDX=EP1072950&F=2&QPN=EP1072950 (8474 words)

	BioByte ClogP™ Introduction
		Since its ground-breaking inception in the early 80's, ClogP™ has set the "gold standard" for the precision of its logP octanol/water estimates, but users have often been troubled by the "missing fragment" messages that arise for fragments not yet measured.
		ClogP bases its estimation of these interactions on the well-accepted principles defined by Hammett, so not only is ClogP the most accurate calculation available, it produces results that are based on established chemical interactions, unlike other programs which are based solely on statistics.
		ClogP 4.0 is also available for SGI platforms and as a part of our CQSAR suite of programs and databases for Alpha/OpenVMS and VAX/VMS.
	www.biobyte.com /bb/prod/clogp40.html (182 words)

	Pharma Algorithms > Publications > Abstract
		The validity of log P calculations is checked for the substructure methods CLOGP, KOWWIN, and AB/logP and the whole-molecule method SciLogP via experimental log P for 174 molecules, comprising 90 simple organics and 84 more complex drugs.
		In a second step, we compared the validity of the calculation programs focussing on structural factors with a critical impact on log P such as resonance and H-bonding interactions.
		CLOGP and KOWWIN were developed in a long iterative process, using simple organics for increment derivation and complex drugs for algorithm refinement.
	ap-algorithms.com /abstract_logp.htm (313 words)

	Hair dye compositions - Patent 6776803
		The fragrance composition used as the ingredient (C) in the present invention is the combination of the fragrance substance having a ClogP value not greater than 1.5, preferably of from 1.0 to 1.5 and the fragrance substance having a ClogP value not smaller than 3.0, preferably of from 3.0 to 5.0.
		The term "ClogP value" as used herein means a common logarithmic value of a 1-octanol/water partition coefficient P, which represents a ratio of an equilibrium concentration of a compound in 1-octanol to an equilibrium concentration of the compound in water.
		Concerning the ratio of the two groups of fragrance substances used, it is preferred to use the fragrance substance, the ClogP value of which is not greater than 1.5, and the fragrance substance, the ClogP value of which is not smaller than 3.0, at a weight ratio of from 10:90 to 90:10.
	www.freepatentsonline.com /6776803.html (3359 words)

	Encapsulated materials invention (Site not responding. Last check: )
		This process can be improved via the initial inclusion of a more soluble solvent, which may be a lower ClogP fragrance material, in the core which partitions out of the core when placed in the base, thus providing free volume for fragrance material initially present in the base to occupy.
		The ClogP values which are most reliable and widely used estimates for this physiochemical property can be used instead of the experimental LogP values useful in the present invention.
		Thus, when these materials are in the core of a capsule which is placed in an aqueous system, they will have a greater tendency to diffuse into the base if the shell wall is permeable to the fragrance materials.
	www.freshpatents.com /Encapsulated-materials-dt20050526ptan20050112152.php (1602 words)

	ADME Tutorial
		Where ClogP is the calculated log octanol/water partition coefficient, which is a measure for the lipophilicity of a compound.
		The logP is an important physicochemical parameter for oral absorption, since it relates to solubility and influences the ability of a compound to permeate through cel membranes including those of the intestinal epithelial cells.
		ClogP is often used when looking at large databases because it is very fast to calculate.
	www.cmbi.ru.nl /edu/bioinf4/adme-Prac/adme_new.shtml (1110 words)

	clogp (Site not responding. Last check: )
		clogp and clogptalk take TDTs (THOR Data Trees) as input, estimates logP(o/w) for the molecule, add a clogp datatype to the datatree, then write the TDT to its output.
		clogp prints to standard output if second argument is missing, and reads from standard input if no arguments are given.
		If the binary file is unavailable, clogp will attempt to read formatted data from pcmodels_fragdb_dat, then read the delta file, then write the fragment database to pcmodels_fragdb_new as a binary file.
	www.daylight.com /dayhtml/doc/man/man1/clogp.html (342 words)

	Perfumery for improved cold throw and burn in candle systems invention (Site not responding. Last check: )
		Since the partitioning coefficients of the perfume ingredients of this invention have high values, they are more conveniently given in the form of their logarithm to the base 10, logP.
		Therefore a minimum value for cLogP within the considered pool of odorants needs to be brought in to ensure some compatibility with the waxy non-polar environment.
		C.), clogP and molecular weight as an indication of size are important factors in selecting for odorants for cold throw.
	www.freshpatents.com /Perfumery-for-improved-cold-throw-and-burn-in-candle-systems-dt20060105ptan20060003031.php?type=description (6664 words)

	Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ...
		Although the rms deviation and the correlation coefficient for CLOGP predictions were marginally better than those for corresponding ALOGP predictions, the latter showed a very stable performance for all classes of organic compounds analyzed.
		The CLOGP method has improved considerably over the years to cover most neutral organic compounds, but it still has some undefined fragments.
		Finally, unlike CLOGP and other methods of predicting lipophilicity, the ALOGP method has multiple uses, such as the estimation of local hydrophobicity, the visualization of molecular hydrophobicity maps, and the evaluation of hydrophobic interactions in protein-ligand complexes.
	pubs.acs.org /cgi-bin/abstract.cgi/jpcafh/1998/102/i21/abs/jp980230o.html (354 words)

	Strategies for improving high throughput screening
		On average, historical leads have been characterized by lower MW and lipophilicity (ClogP), fewer aromatic rings and hydrogen bond acceptors, and lower Andrew's binding energy functions than their corresponding final drugs.
		In general libraries consisting of compounds with MW = 100–350 and ClogP = 1–3 are superior for finding leads than those comprising druglike compounds, with higher MW and ClogP.
		The MW and lipophilicity of initial leads typically increase during the lead optimization process.
	www.bioportfolio.com /LeadDiscovery/PubMed-060324.html (1160 words)

	An investigation of the physicochemical properties of compounds determining HFA-227 solubility (Site not responding. Last check: )
		The solubilities of 22 compounds (10 were liquid at room temperature), chosen to give a wide range of Fedors solubility parameter (Fedors, 1974) and computed log P values (CLOGP) (CLOGP program ver 3.55, Medchem Project, Pomona College, CA), in HFA-227 were determined.
		The solubility of non-chromophores and liquids was determined by visual observation of the 1 to 2 phase change, when viewed with a fibre-optic light source, after the addition or venting of propellant from the pMDI vial.
		CLOGP appears to offer an easily accessible parameter which may predict the solubility of compounds in HFA-227 however the situation is complex and other factors may also need to be considered.
	www.cf.ac.uk /phrmy/PHRMY-STAFF/PAD/PADL1.html (433 words)

	Cambridgesoft Chem 3D Ultra 7
		Gaussian Client (W) Adds Gaussian 98W calculations to Chem3D with a direct client interface (note: Gaussian 98W required).
		CLogP (W, M) CLogP property server for Windows provides the latest methodology for calculationg n-octanol/water partition coefficients.
		ChemSAR (W) ChemSAR is a Chem3D Windows add-in for MS Excel with descriptive statistics and plots for structure-activity relationships.
	www.educate-me.net /educate/moreinfo.cfm?Product_ID=427 (260 words)

	Chemical Specificity of the PDR5 Multidrug Resistance Gene Product of Saccharomyces cerevisiae Based on Studies with ...
		The dishes were incubated for 48 h at 30°C and scored
		The logP was calculated by use of the ClogP program obtained from BioByte Corporation (Claremont, Calif.).
		to arrive at ClogP is described elsewhere (10).
	aac.asm.org /cgi/content/full/44/1/134 (2932 words)

	PharmPC Discussion List Archive - PC1999016.html - 2099
		The most authoritative is the "ClogP" package that originates from the work
		When I checked ClogP, some of its calculated results were in error
		felt that the most useful part of ClogP was the listing that it had of
	www.boomer.org /pc/PC99/PC1999016.html (287 words)

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