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CAS No. : | 2043962-01-0 | MDL No. : | MFCD29920248 |
Formula : | C16H19BO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UFUZDGJITBGLLK-UHFFFAOYSA-N |
M.W : | 270.13 | Pubchem ID : | 118989913 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 82.45 |
TPSA : | 38.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.25 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.8 |
Log Po/w (WLOGP) : | 2.84 |
Log Po/w (MLOGP) : | 1.96 |
Log Po/w (SILICOS-IT) : | 2.41 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.21 |
Solubility : | 0.0165 mg/ml ; 0.0000613 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.31 |
Solubility : | 0.0133 mg/ml ; 0.0000493 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.1 |
Solubility : | 0.00216 mg/ml ; 0.000008 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.04 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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