View source for XlogP

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 ==

* -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]])


{{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'''.}}


== 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.

== Links ==
* [http://www.dmt-nexus.me/forum/default.aspx?g=posts&m=13411#post13411 69ron supplying XlogP list]

[[Category:Terminology]]