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CAS No. : | 1355171-39-9 | MDL No. : | MFCD17168278 |
Formula : | C11H9BrO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QMDPVCJTYPUFDS-UHFFFAOYSA-N |
M.W : | 285.16 | Pubchem ID : | 71695295 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 65.61 |
TPSA : | 54.54 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) : | -5.07 cm/s |
Log Po/w (iLOGP) : | 2.94 |
Log Po/w (XLOGP3) : | 4.18 |
Log Po/w (WLOGP) : | 3.84 |
Log Po/w (MLOGP) : | 3.24 |
Log Po/w (SILICOS-IT) : | 4.49 |
Consensus Log Po/w : | 3.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.49 |
Solubility : | 0.00928 mg/ml ; 0.0000326 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.03 |
Solubility : | 0.00264 mg/ml ; 0.00000924 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.67 |
Solubility : | 0.00608 mg/ml ; 0.0000213 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H312-H315-H319-H332-H335 | Packing Group: | |
GHS Pictogram: |
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