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CAS No. : | 1106867-72-4 | MDL No. : | MFCD08458481 |
Formula : | C9H11BO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MVOXIKZEUMPIGS-UHFFFAOYSA-N |
M.W : | 193.99 | Pubchem ID : | 52987974 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.95 |
TPSA : | 66.76 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 : | No |
Log Kp (skin permeation) : | -7.04 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.63 |
Log Po/w (WLOGP) : | -0.42 |
Log Po/w (MLOGP) : | -0.29 |
Log Po/w (SILICOS-IT) : | -0.23 |
Consensus Log Po/w : | -0.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.49 |
Solubility : | 6.24 mg/ml ; 0.0322 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.61 |
Solubility : | 4.8 mg/ml ; 0.0247 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.77 |
Solubility : | 3.27 mg/ml ; 0.0169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
GHS Pictogram: |
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