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CAS No. : | 262376-31-8 | MDL No. : | MFCD05863919 |
Formula : | C13H16BF3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BUSBFOTXIPZTDH-UHFFFAOYSA-N |
M.W : | 288.07 | Pubchem ID : | 2760602 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.54 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.6 |
TPSA : | 27.69 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) : | -5.15 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 4.09 |
Log Po/w (WLOGP) : | 4.15 |
Log Po/w (MLOGP) : | 1.8 |
Log Po/w (SILICOS-IT) : | 2.42 |
Consensus Log Po/w : | 2.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.23 |
Solubility : | 0.0171 mg/ml ; 0.0000593 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.38 |
Solubility : | 0.0121 mg/ml ; 0.000042 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.62 |
Solubility : | 0.00694 mg/ml ; 0.0000241 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.03 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | Packing Group: | N/A |
GHS Pictogram: |
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