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CAS No. : | 2173116-22-6 | MDL No. : | MFCD31619106 |
Formula : | C10H12N6O8S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UBIYJLHMZHVHIA-UHFFFAOYSA-N |
M.W : | 376.30 | Pubchem ID : | 132472404 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 81.01 |
TPSA : | 261.18 Ų |
GI absorption : | Low |
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) : | -9.98 cm/s |
Log Po/w (iLOGP) : | -1.14 |
Log Po/w (XLOGP3) : | -1.95 |
Log Po/w (WLOGP) : | -0.04 |
Log Po/w (MLOGP) : | -2.56 |
Log Po/w (SILICOS-IT) : | -0.39 |
Consensus Log Po/w : | -1.22 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | -1.17 |
Solubility : | 25.6 mg/ml ; 0.068 mol/l |
Class : | Very soluble |
Log S (Ali) : | -3.01 |
Solubility : | 0.366 mg/ml ; 0.000972 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.64 |
Solubility : | 86.4 mg/ml ; 0.23 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.4 |
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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