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CAS No. : | 153035-55-3 | MDL No. : | MFCD16170319 |
Formula : | C25H24B4O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HUKKNLZHFLXUKJ-UHFFFAOYSA-N |
M.W : | 495.70 | Pubchem ID : | 46318051 |
Synonyms : |
|
Num. heavy atoms : | 37 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.04 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 8.0 |
Molar Refractivity : | 144.05 |
TPSA : | 161.84 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 : | No |
Log Kp (skin permeation) : | -7.49 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.58 |
Log Po/w (WLOGP) : | -3.21 |
Log Po/w (MLOGP) : | -0.48 |
Log Po/w (SILICOS-IT) : | -3.91 |
Consensus Log Po/w : | -1.0 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.49 |
Solubility : | 0.016 mg/ml ; 0.0000323 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.63 |
Solubility : | 0.00117 mg/ml ; 0.00000236 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.39 |
Solubility : | 0.00203 mg/ml ; 0.0000041 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
0.914 g | With sodium hydroxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 1,4-dioxane; toluene heated to 120°C in a sealed glass tube for 3 d; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | Stage #1: tetrakis[4-(4’,4’,5’,5’-tetramethyl-1’,3’,2’,-dioxaborolanephenyl)]methane With sodium periodate In tetrahydrofuran; water for 0.75h; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 48h; |
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