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CAS No. : | 58476-59-8 | MDL No. : | MFCD00092900 |
Formula : | C12H9BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GMFUKKONFZISMI-UHFFFAOYSA-N |
M.W : | 293.12 | Pubchem ID : | 12000290 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 72.51 |
TPSA : | 57.85 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.0 cm/s |
Log Po/w (iLOGP) : | 2.49 |
Log Po/w (XLOGP3) : | 4.35 |
Log Po/w (WLOGP) : | 4.1 |
Log Po/w (MLOGP) : | 3.64 |
Log Po/w (SILICOS-IT) : | 1.18 |
Consensus Log Po/w : | 3.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.72 |
Solubility : | 0.00556 mg/ml ; 0.000019 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.28 |
Solubility : | 0.00154 mg/ml ; 0.00000525 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.19 |
Solubility : | 0.00189 mg/ml ; 0.00000646 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.81 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H302 | Packing Group: | |
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.
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