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CAS No. : | 934365-16-9 | MDL No. : | MFCD11656086 |
Formula : | C18H26B2N2O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DHWADSHFLSDMBJ-UHFFFAOYSA-N |
M.W : | 388.10 | Pubchem ID : | 46739758 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 110.37 |
TPSA : | 90.94 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.0 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.76 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 0.66 |
Log Po/w (SILICOS-IT) : | 2.39 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.73 |
Solubility : | 0.00723 mg/ml ; 0.0000186 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.36 |
Solubility : | 0.00168 mg/ml ; 0.00000434 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.73 |
Solubility : | 0.000726 mg/ml ; 0.00000187 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.79 |
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 |
---|---|---|
95% | With tetrakis(triphenylphosphine) palladium(0); Aliquat 336; sodium carbonate In water; toluene at 110℃; for 24h; Schlenk technique; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene for 23h; Inert atmosphere; Reflux; |
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