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CAS No. : | 24131-31-5 | MDL No. : | MFCD01863236 |
Formula : | C21H20O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MHHXKZKHZMSINU-UHFFFAOYSA-N |
M.W : | 320.38 | Pubchem ID : | 561476 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 94.53 |
TPSA : | 38.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.44 cm/s |
Log Po/w (iLOGP) : | 3.54 |
Log Po/w (XLOGP3) : | 3.97 |
Log Po/w (WLOGP) : | 3.88 |
Log Po/w (MLOGP) : | 3.5 |
Log Po/w (SILICOS-IT) : | 4.79 |
Consensus Log Po/w : | 3.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.42 |
Solubility : | 0.0122 mg/ml ; 0.000038 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.48 |
Solubility : | 0.0105 mg/ml ; 0.0000329 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.53 |
Solubility : | 0.00000946 mg/ml ; 0.0000000295 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
93% | With sulfur trioxide pyridine complex; dimethyl sulfoxide; N-ethyl-N,N-diisopropylamine In dichloromethane at 0℃; for 1 h; | To a solution of 3,5-bis(benzyloxy)benzyl alcohol [2] (9.9 g, 31.0 mmol) in CH2Cl2 (140mL) was added DMSO (22 mL, 0.31 mol) and diisopropylethylamine (26.92 mL, 0.154mol). The mixture was cooled to 0 °C and SO3•pyridine (14.76 g, 92.73 mmol) added. The reaction stirred at 0 °C for one hour, after which it was quenched with saturated aqueous Na2S2O3 (310 mL). The solution was extracted with ethyl acetate (3 x 200 mL)and the organic layers combined and dried over MgSO4. Evaporation of the solvent afforded an oil which was purified by silica gel column chromatography in CH2Cl2 to give 9.2 g (93percent) of the desired product. The spectra was similar to data reported previously [3]. |
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