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CAS No. : | 1700265-02-6 | MDL No. : | MFCD24539372 |
Formula : | C8H7BrF2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YEDAIBIZPKMFIH-UHFFFAOYSA-N |
M.W : | 253.04 | Pubchem ID : | 92045728 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.04 |
TPSA : | 18.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 2.76 |
Log Po/w (WLOGP) : | 3.58 |
Log Po/w (MLOGP) : | 3.05 |
Log Po/w (SILICOS-IT) : | 3.36 |
Consensus Log Po/w : | 3.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.36 |
Solubility : | 0.111 mg/ml ; 0.000439 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.8 |
Solubility : | 0.398 mg/ml ; 0.00157 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.07 |
Solubility : | 0.0216 mg/ml ; 0.0000855 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-H335 | Packing Group: | N/A |
GHS Pictogram: |
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