Difference between revisions of "XlogP"

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

• -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

• 69ron supplying XlogP list

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