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CAS No. : | 1256358-83-4 | MDL No. : | MFCD17015780 |
Formula : | C6H6B2F2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CSOLBHLZNAGMMP-UHFFFAOYSA-N |
M.W : | 201.73 | Pubchem ID : | 53216760 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 46.01 |
TPSA : | 80.92 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -7.58 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.07 |
Log Po/w (WLOGP) : | -1.84 |
Log Po/w (MLOGP) : | -0.59 |
Log Po/w (SILICOS-IT) : | -2.33 |
Consensus Log Po/w : | -0.96 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.23 |
Solubility : | 11.8 mg/ml ; 0.0586 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.18 |
Solubility : | 13.4 mg/ml ; 0.0664 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.74 |
Solubility : | 36.5 mg/ml ; 0.181 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.42 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | 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.
A927070[ N/A ]
(2,5-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)boronic acid
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