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CAS No. : | 1019009-68-7 | MDL No. : | MFCD06637280 |
Formula : | C12H12BrN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VHRXOCZHFUSLBV-UHFFFAOYSA-N |
M.W : | 310.15 | Pubchem ID : | 43542812 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 71.75 |
TPSA : | 70.14 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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 2.62 |
Log Po/w (XLOGP3) : | 3.01 |
Log Po/w (WLOGP) : | 2.4 |
Log Po/w (MLOGP) : | 2.39 |
Log Po/w (SILICOS-IT) : | 1.66 |
Consensus Log Po/w : | 2.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.85 |
Solubility : | 0.0441 mg/ml ; 0.000142 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.15 |
Solubility : | 0.0221 mg/ml ; 0.0000712 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.89 |
Solubility : | 0.0403 mg/ml ; 0.00013 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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