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CAS No. : | 129940-50-7 | MDL No. : | MFCD00273373 |
Formula : | C22H20O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XFSXUCMYFWZRAF-NRFANRHFSA-N |
M.W : | 316.39 | Pubchem ID : | 7168113 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 94.74 |
TPSA : | 21.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.08 cm/s |
Log Po/w (iLOGP) : | 3.41 |
Log Po/w (XLOGP3) : | 4.44 |
Log Po/w (WLOGP) : | 4.29 |
Log Po/w (MLOGP) : | 3.68 |
Log Po/w (SILICOS-IT) : | 5.37 |
Consensus Log Po/w : | 4.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.76 |
Solubility : | 0.00553 mg/ml ; 0.0000175 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.62 |
Solubility : | 0.00767 mg/ml ; 0.0000242 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.67 |
Solubility : | 0.00000683 mg/ml ; 0.0000000216 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
73% | With dmap; triethylamine In dichloromethane at 20℃; Inert atmosphere; Cooling | Trityl protected glycidol derivative 401 was prepared as described previously (Schweizer, et al., Synthesis 2007, 3807-3814; which is incorporated herein by reference.) A solution of (/?)-glycidol (5.0 g, 61 mmol) in CH2Cl2 (30 mL) was added by syringe to a stirred solution of trityl chloride (18.6 g, 66.8 mmol) and triethylamine (16.9 mL, 122 mmol) in CH2Cl2 (67 mL) in an ice bath under argon. DMAP (742 mg, 6.08 mmol) was added to the reaction mixture following addition of the glycidol. The reaction was allowed to warm to room temperature. After 14 hours, the reaction mixture was diluted with 300 mL saturated aqueous NH4CI. The mixture was further diluted to ~ 1 L with water to dissolve precipitated salts. The product was extracted from the quenching solution with Et2O (3 x); combined ethereal layers were washed with brine, dried over MgSO4, filtered through paper, and concentrated by rotary evaporation to a white solid. The crude product was purified by recrystallization from boiling MeOH (200 mL) affording the desired product 401 (14.1 g, 73percent) as white crystals. NMR analysis of this material was consistent with that reported in the literature. (Schweizer, et al., Synthesis 2007, 3807-3814.) |
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