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CAS No. : | 1265139-77-2 | MDL No. : | MFCD28040561 |
Formula : | C12H11Br2N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VMRYVVHVKUZHHY-UHFFFAOYSA-N |
M.W : | 357.04 | Pubchem ID : | 75201242 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 74.49 |
TPSA : | 37.81 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.51 cm/s |
Log Po/w (iLOGP) : | 2.79 |
Log Po/w (XLOGP3) : | 2.77 |
Log Po/w (WLOGP) : | 2.99 |
Log Po/w (MLOGP) : | 1.93 |
Log Po/w (SILICOS-IT) : | 3.67 |
Consensus Log Po/w : | 2.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.06 |
Solubility : | 0.0313 mg/ml ; 0.0000877 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.22 |
Solubility : | 0.215 mg/ml ; 0.000603 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.69 |
Solubility : | 0.0000729 mg/ml ; 0.000000204 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.14 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; Molecular sieve; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; Molecular sieve; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; thiophenol In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere; |
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