XlogP: Difference between revisions
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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 | ||
* 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) | ||
| Line 15: | Line 16: | ||
* 1.8 - NMT (N-Methyltryptamine) | * 1.8 - NMT (N-Methyltryptamine) | ||
* 1.9 - [[5-MeO-DMT]] (methoxybufotenin) | * 1.9 - [[5-MeO-DMT]] (methoxybufotenin) | ||
* 1.9 - Tetra−Hydro−Harmine ([[THH]]) | |||
* 2.0 - [[DMT]] (Dimethyltryptamine) | * 2.0 - [[DMT]] (Dimethyltryptamine) | ||
* 2.5 - [[Harmine]] | |||
Lower XlogP values are more water soluble, and higher XlogP values are more non-polar soluble. | Lower XlogP values are more water soluble, and higher XlogP values are more non-polar soluble. | ||
== Solvent XlogP list == | == Solvent XlogP list == | ||
Revision as of 18:22, 28 April 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
- 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
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.
