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CAS No. : | 142217-77-4 | MDL No. : | MFCD09750977 |
Formula : | C32H33N5O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SYPCZZWUNIHLBU-COROXYKFSA-N |
M.W : | 551.64 | Pubchem ID : | 45789858 |
Synonyms : |
|
Num. heavy atoms : | 41 |
Num. arom. heavy atoms : | 27 |
Fraction Csp3 : | 0.28 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 155.81 |
TPSA : | 117.54 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.82 cm/s |
Log Po/w (iLOGP) : | 4.18 |
Log Po/w (XLOGP3) : | 4.0 |
Log Po/w (WLOGP) : | 4.26 |
Log Po/w (MLOGP) : | 2.28 |
Log Po/w (SILICOS-IT) : | 3.53 |
Consensus Log Po/w : | 3.65 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.54 |
Solubility : | 0.00159 mg/ml ; 0.00000287 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.17 |
Solubility : | 0.000373 mg/ml ; 0.000000676 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.02 |
Solubility : | 0.000000522 mg/ml ; 0.0000000009 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 5.47 |
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 |
---|---|---|
6 g | With tetrabutylammomium bromide; potassium hydroxide In toluene at 80℃; for 6 h; | To the reaction flask, 100 mL of toluene and 0.1 g of tetrabutylammonium bromide were added.N3 10g, stirring 10min, adding 30percent KOHSolution 50g, add Gua 10g, stir to dissolve,Warm up to 80°C, heat and stir for 6h,TLC (ethyl acetate:n-heptane=1:.1, N3:Rf=0.7, N4:Rf=0.3) was monitored, and a small amount of N3 remained. The sample was submitted for HPLC (N3 peak time 10 min, N4 peak 6 min), and N3 remained less than 1percent. Finish the reaction and let it stand. Divide the water layer and wash it with drinking water twice.Toluene was concentrated and removed to obtain 12 g of a solid. After column chromatography, the mixture was concentrated and dried to obtain 6 g of a white solid with a purity of 99.9percent. |
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