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CAS No. : | 283158-18-9 | MDL No. : | MFCD00149482 |
Formula : | C9H9NO5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WUXYGIQVWKDVTJ-UHFFFAOYSA-N |
M.W : | 243.24 | Pubchem ID : | 2723649 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 56.67 |
TPSA : | 105.1 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.75 cm/s |
Log Po/w (iLOGP) : | 0.47 |
Log Po/w (XLOGP3) : | 0.05 |
Log Po/w (WLOGP) : | 2.2 |
Log Po/w (MLOGP) : | -0.45 |
Log Po/w (SILICOS-IT) : | 0.26 |
Consensus Log Po/w : | 0.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.78 |
Solubility : | 4.07 mg/ml ; 0.0167 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.81 |
Solubility : | 3.77 mg/ml ; 0.0155 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.48 |
Solubility : | 0.8 mg/ml ; 0.00329 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P201-P280-P305+P351+P338-P308+P313-P337+P313 | UN#: | N/A |
Hazard Statements: | H319 | Packing Group: | N/A |
GHS Pictogram: |
* 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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