Difference between revisions of "XlogP"
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TheTraveler (Talk | contribs) (Created page with 'Lower XlogP values are more water soluble, and higher XlogP values are more non-polar soluble. == Alkaloid XlogP list == * 0.1 - 6-methoxy-2-methyl-beta-Carboline * 0.7 - Beta...') |
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| − | + | XLOGP is an atom-additive method for calculating the octanol/water partition coefficient(logP). It gives the logP value for a give compound by summing the contributions from component atoms and correction factors. | |
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== Alkaloid XlogP list == | == Alkaloid XlogP list == | ||
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* 1.9 - [[5-MeO-DMT]] (methoxybufotenin) | * 1.9 - [[5-MeO-DMT]] (methoxybufotenin) | ||
* 2.0 - [[DMT]] (Dimethyltryptamine) | * 2.0 - [[DMT]] (Dimethyltryptamine) | ||
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| + | Lower XlogP values are more water soluble, and higher XlogP values are more non-polar soluble. | ||
== Solvent XlogP list == | == Solvent XlogP list == | ||
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| − | == | + | == LogP calculators == |
| + | There are many logP calculators or predictors available both commercially and for free. | ||
| + | *[[Chemistry Development Kit]] | ||
| + | * [[JOELib]] | ||
| + | *[http://www.acdlabs.com/logp ACD/LogP DB] a commercial application that calculates LogP values and includes the largest commercially available database of experimental logP values with calculation of Rule-of-5 parameters | ||
| + | *[http://www.acdlabs.com/freelogp ACD/LogP Freeware] Download the free logP calculator | ||
| + | *[[Simulations Plus]] - [http://www.simulations-plus.com/Definitions.aspx?lID=59&pID=13 S+logP] an application for calculating logP with high accuracy<ref name="Tetko_2007">{{cite conference | last = Tetko | first = IV |coauthors = Poda GI | title = Property-based logP prediction | booktitle = Molecular Drug Properties: Measurement and Prediction | editor = Mannhold R | publisher = Wiley-VCH | location = Weinheim, Germany | year = 2007 }}</ref> | ||
| + | *[http://www.vcclab.org/lab/alogps ALOGPS] Free online calculations and comparison of 10 logP methods | ||
| + | *[http://www.chemaxon.com/demosite/marvin/index.html Free online logP calculations] using ChemAxon's Marvin and Calculator Plugins - requires Java] | ||
| + | *[http://www.molinspiration.com/cgi-bin/properties miLogP] free logP and [[Rule of Five]] calculator by [[Molinspiration]] | ||
| + | *[http://www.vcclab.org/online.html an overview of on-line WWW resources for logP and other PhysProp calculations] | ||
| + | *[http://preadmet.bmdrc.org PreADMET] Web-based logP/logS and ADME/Tox prediction program | ||
| + | *[http://www.sioc-ccbg.ac.cn/software/xlogp3 XLOGP3] a logP calculator by guiding an additive model with knowledge. Free for academy. | ||
| − | * [http://www.dmt-nexus.com/forum/default.aspx?g=posts&m=13411#post13411 69ron | + | == Links == |
| + | * [http://www.dmt-nexus.com/forum/default.aspx?g=posts&m=13411#post13411 69ron supplying XlogP list] | ||
Revision as of 18:15, 22 March 2009
XLOGP is an atom-additive method for calculating the octanol/water partition coefficient(logP). It gives the logP value for a give compound by summing the contributions from component atoms and correction factors.
Alkaloid XlogP list
- 0.1 - 6-methoxy-2-methyl-beta-Carboline
- 0.7 - Beta-carboline, 6-methoxy-1,2-dimethyl-1,2-Dimethyl-2H-beta-carbolin-6-yl methyl ether
- 1.0 - 5-HO-Tryptamine (serotonin)
- 1.3 - 5-HO-DMT N-oxide (Bufotenine N-oxide)
- 1.6 - 5-HO-DMT (bufotenine)
- 1.7 - N-Methylserotonin
- 1.7 - DMT N-oxide (Dimethyltryptamine N-oxide)
- 1.7 - 5-MeO-NMT (5-Methoxy-N-methyltryptamine)
- 1.7 - 2-Methyl-1,2,3,4-tetrahydro-beta-carboline
- 1.8 - NMT (N-Methyltryptamine)
- 1.9 - 5-MeO-DMT (methoxybufotenin)
- 2.0 - DMT (Dimethyltryptamine)
Lower XlogP values are more water soluble, and higher XlogP values are more non-polar soluble.
Solvent XlogP list
- -0.7 - DMSO
- -0.5 - Methanol
- -0.1 - Ethyl Alcohol
- 0.2 - Acetone
- 0.4 - IPA
- 0.4 - MEK (Methyl Ethyl Ketone)
- 0.7 - Ethyl Acetate
- 0.9 - Ethyl Ether
- 1.5 - DCM
- 2.1 - Chloroform
- 2.5 - Toluene
- 2.5 - Xylene
- 3.7 - Limonene
- 4.3 - Heptane (similar to naphtha)
 |
Note: | Toluene and xylene, will only usually extract alkaloids with an XlogP of about 1.7 or higher. Heptane/naphtha will only extract the highly non-polar alkaloids with an XlogP of about 1.8 or higher (5-MeO-DMT, DMT, and NMT). As the solvent gets more non-polar, it extracts less and less alkaloids. XlogP calculations are never completely accurate and there are always exceptions to these solubility guides. |
LogP calculators
There are many logP calculators or predictors available both commercially and for free.
- Chemistry Development Kit
- JOELib
- ACD/LogP DB a commercial application that calculates LogP values and includes the largest commercially available database of experimental logP values with calculation of Rule-of-5 parameters
- ACD/LogP Freeware Download the free logP calculator
- Simulations Plus - S+logP an application for calculating logP with high accuracy[1]
- ALOGPS Free online calculations and comparison of 10 logP methods
- Free online logP calculations using ChemAxon's Marvin and Calculator Plugins - requires Java]
- miLogP free logP and Rule of Five calculator by Molinspiration
- an overview of on-line WWW resources for logP and other PhysProp calculations
- PreADMET Web-based logP/logS and ADME/Tox prediction program
- XLOGP3 a logP calculator by guiding an additive model with knowledge. Free for academy.
Links
Cite error: <ref> tags exist, but no <references/> tag was found
