Difference between revisions of "XlogP"

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(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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Lower XlogP values are more water soluble, and higher XlogP values are more non-polar soluble.  
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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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* 0.1 - 6-methoxy-2-methyl-beta-Carboline
 
* 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
 
* 0.7 - Beta-carboline, 6-methoxy-1,2-dimethyl-1,2-Dimethyl-2H-beta-carbolin-6-yl methyl ether
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* 0.7 - [[Mescaline]]
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* 0.8 - [[Harmaline]]
 
* 1.0 - 5-HO-Tryptamine (serotonin)
 
* 1.0 - 5-HO-Tryptamine (serotonin)
 
* 1.3 - 5-HO-DMT N-oxide (Bufotenine N-oxide)
 
* 1.3 - 5-HO-DMT N-oxide (Bufotenine N-oxide)
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* 1.8 - NMT (N-Methyltryptamine)
 
* 1.8 - NMT (N-Methyltryptamine)
 
* 1.9 - [[5-MeO-DMT]] (methoxybufotenin)
 
* 1.9 - [[5-MeO-DMT]] (methoxybufotenin)
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* 1.9 - Tetra−Hydro−Harmine ([[THH]])
 
* 2.0 - [[DMT]] (Dimethyltryptamine)
 
* 2.0 - [[DMT]] (Dimethyltryptamine)
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* 2.5 - [[Harmine]]
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== Alkaloid XlogP3 list ==
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* -1.4 - Muscimol
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* -1.6 - Psilocybin
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* 0.6 - Harmalol
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* 0.7 - Mescaline
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* 1.2 - Harmaline
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* 1.2 - Bufotenine
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* 1.5 - 5-MeO-DMT
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* 1.6 - LSA (ergine)
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* 1.8 - Gramine
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* 1.9 - Tetrahydroharmine
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* 2.0 - DMT N-oxide
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* 2.1 - Psilocin
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* 2.5 - DMT
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* 2.5 - Salvinorin A
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* 2.5 - Elemicin
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* 3.5 - Voacangine
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* 3.6 - Harmine
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* 3.6 - Harman
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* 3.9 - Ibogaine
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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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{{ShowInfo|[[Image:Note_error.png]]|'''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'''.}}
 
{{ShowInfo|[[Image:Note_error.png]]|'''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'''.}}
  
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== LogP calculators ==
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There are many logP calculators or predictors available both commercially and for free.
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*[[Chemistry Development Kit]]
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* [[JOELib]]
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*[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
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*[http://www.acdlabs.com/freelogp ACD/LogP Freeware] Download the free logP calculator
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*[[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>
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*[http://www.vcclab.org/lab/alogps ALOGPS] Free online calculations and comparison of 10 logP methods
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*[http://www.chemaxon.com/demosite/marvin/index.html Free online logP calculations] using ChemAxon's Marvin and Calculator Plugins - requires Java]
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*[http://www.molinspiration.com/cgi-bin/properties miLogP] free logP and [[Rule of Five]] calculator by [[Molinspiration]]
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*[http://www.vcclab.org/online.html an overview of on-line WWW resources for logP and other PhysProp calculations]
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*[http://preadmet.bmdrc.org PreADMET] Web-based logP/logS and ADME/Tox prediction program
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*[http://www.sioc-ccbg.ac.cn/software/xlogp3 XLOGP3] a logP calculator by guiding an additive model with knowledge. Free for academy.
  
 
== Links ==
 
== Links ==
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* [http://www.dmt-nexus.me/forum/default.aspx?g=posts&m=13411#post13411 69ron supplying XlogP list]
  
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* [http://www.dmt-nexus.com/forum/default.aspx?g=posts&m=13411#post13411 69ron explaining XlogP]
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[[Category:Terminology]]

Latest revision as of 20:58, 31 January 2012

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
  • 0.7 - Mescaline
  • 0.8 - Harmaline
  • 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)
  • 1.9 - Tetra−Hydro−Harmine (THH)
  • 2.0 - DMT (Dimethyltryptamine)
  • 2.5 - Harmine

Alkaloid XlogP3 list

  • -1.4 - Muscimol
  • -1.6 - Psilocybin
  • 0.6 - Harmalol
  • 0.7 - Mescaline
  • 1.2 - Harmaline
  • 1.2 - Bufotenine
  • 1.5 - 5-MeO-DMT
  • 1.6 - LSA (ergine)
  • 1.8 - Gramine
  • 1.9 - Tetrahydroharmine
  • 2.0 - DMT N-oxide
  • 2.1 - Psilocin
  • 2.5 - DMT
  • 2.5 - Salvinorin A
  • 2.5 - Elemicin
  • 3.5 - Voacangine
  • 3.6 - Harmine
  • 3.6 - Harman
  • 3.9 - Ibogaine

Lower XlogP values are more water soluble, and higher XlogP values are more non-polar soluble.

Solvent XlogP list


Note error.png 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.

Links


Cite error: <ref> tags exist, but no <references/> tag was found

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