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CAS No. : | 2097938-57-1 | MDL No. : | MFCD30749344 |
Formula : | C12H16BrNO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LPNHFWNNTBCELE-UHFFFAOYSA-N |
M.W : | 334.23 | Pubchem ID : | 47108776 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 74.27 |
TPSA : | 71.62 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) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 2.5 |
Log Po/w (XLOGP3) : | 2.32 |
Log Po/w (WLOGP) : | 3.92 |
Log Po/w (MLOGP) : | 1.9 |
Log Po/w (SILICOS-IT) : | 2.4 |
Consensus Log Po/w : | 2.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.16 |
Solubility : | 0.232 mg/ml ; 0.000694 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.46 |
Solubility : | 0.115 mg/ml ; 0.000345 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.15 |
Solubility : | 0.00236 mg/ml ; 0.00000705 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.42 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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