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CAS No. : | 1884220-36-3 | MDL No. : | MFCD29472244 |
Formula : | C21H21BrN4O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NEXGBSJERNQRSV-UHFFFAOYSA-N |
M.W : | 489.32 | Pubchem ID : | 92044402 |
Synonyms : |
|
Chemical Name : | 2-((5-Bromo-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)oxy)-N-methylbenzamide |
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 118.26 |
TPSA : | 103.83 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 3.78 |
Log Po/w (XLOGP3) : | 3.82 |
Log Po/w (WLOGP) : | 4.16 |
Log Po/w (MLOGP) : | 2.01 |
Log Po/w (SILICOS-IT) : | 3.2 |
Consensus Log Po/w : | 3.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.12 |
Solubility : | 0.00375 mg/ml ; 0.00000765 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.7 |
Solubility : | 0.000986 mg/ml ; 0.00000202 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.94 |
Solubility : | 0.00000567 mg/ml ; 0.0000000116 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.45 |
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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