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CAS No. : | 1351240-72-6 | MDL No. : | MFCD29917500 |
Formula : | C16H8Br2N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FMIGDKYPJSFPDF-UHFFFAOYSA-N |
M.W : | 420.05 | Pubchem ID : | 135742383 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 97.87 |
TPSA : | 58.2 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.75 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 2.98 |
Log Po/w (WLOGP) : | 2.88 |
Log Po/w (MLOGP) : | 3.16 |
Log Po/w (SILICOS-IT) : | 4.13 |
Consensus Log Po/w : | 3.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.73 |
Solubility : | 0.00791 mg/ml ; 0.0000188 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.87 |
Solubility : | 0.0572 mg/ml ; 0.000136 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -7.48 |
Solubility : | 0.000014 mg/ml ; 0.0000000334 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
75% | With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 24h; Inert atmosphere; | |
74% | With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 24h; Inert atmosphere; |
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