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CAS No. : | 133692-16-7 | MDL No. : | MFCD09265523 |
Formula : | C4H6BrClN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OTWSIBXEPMKIFH-UHFFFAOYSA-N |
M.W : | 229.53 g/mol | Pubchem ID : | 18954728 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.15 |
TPSA : | 67.15 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.69 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.83 |
Log Po/w (WLOGP) : | 2.61 |
Log Po/w (MLOGP) : | 1.03 |
Log Po/w (SILICOS-IT) : | 2.58 |
Consensus Log Po/w : | 1.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.46 |
Solubility : | 0.0801 mg/ml ; 0.000349 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.9 |
Solubility : | 0.029 mg/ml ; 0.000126 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.18 |
Solubility : | 1.52 mg/ml ; 0.00664 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.48 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | Packing Group: | N/A |
GHS Pictogram: |
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* 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.
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