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CAS No. : | 50292-95-0 | MDL No. : | MFCD09838640 |
Formula : | C42H52N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XOEUNIAGBKGZLU-UHFFFAOYSA-N |
M.W : | 616.87 | Pubchem ID : | 162584 |
Synonyms : |
|
Num. heavy atoms : | 46 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 16 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 195.37 |
TPSA : | 36.16 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -1.41 cm/s |
Log Po/w (iLOGP) : | 6.64 |
Log Po/w (XLOGP3) : | 12.19 |
Log Po/w (WLOGP) : | 11.29 |
Log Po/w (MLOGP) : | 6.97 |
Log Po/w (SILICOS-IT) : | 11.58 |
Consensus Log Po/w : | 9.73 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -10.67 |
Solubility : | 0.0000000131 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (Ali) : | -12.96 |
Solubility : | 0.0000000001 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -14.61 |
Solubility : | 0.0 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 5.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(5) Indolylphthalide compounds include, for example,3,3-bis(1-ethyl-2-methylindole-3-yl)phthalide,3,3-bis(1-octyl-2-methylindole-3-yl)phthalide,3-(2-ethoxy-4-diethylaminophenyl)-3-(1-ethyl-2-methylindole-3-yl)phthalide,3-(2-ethoxy-4-dibutylaminophenyl)-3-(1-ethyl-2-methylindole-3-yl)phthalide, and3-(2-ethoxy-4-diethylaminophenyl)-3-(1-octyl-2-methylindole-3-yl)phthalide. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In chloroform; for 96.0h;Heating / reflux; | Example A2:; A solution of 10.00 g <strong>[50292-95-0]Pergascript I-6B</strong> (RN 50292-95-0), 1.259 g dithiodiethanol and 3.95 g of toluene sulfonic acid monohydrate in 100ml chloroform is refluxed for 4 days with a water separator.After that time no separation of water is observed any more.The solvent is removed in vacuo and the crude product was purified by column chromatography (silica, toluene/acetone gradient).Yield: 1.78 g of the compound of formula(102) EPO <DP n="38"/>MS (ES+): m/z = 677 (IVT); UV/VIS: lambdamax = 531 nm. |
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