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CAS No. : | 42821-92-1 | MDL No. : | MFCD06203889 |
Formula : | C6H6N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LNFWHIMRFZBBFO-UHFFFAOYSA-N |
M.W : | 170.12 | Pubchem ID : | 353768 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 38.96 |
TPSA : | 92.02 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) : | -7.98 cm/s |
Log Po/w (iLOGP) : | 0.77 |
Log Po/w (XLOGP3) : | -0.91 |
Log Po/w (WLOGP) : | -1.15 |
Log Po/w (MLOGP) : | -1.06 |
Log Po/w (SILICOS-IT) : | 1.05 |
Consensus Log Po/w : | -0.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.56 |
Solubility : | 46.9 mg/ml ; 0.276 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.54 |
Solubility : | 49.1 mg/ml ; 0.289 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.54 |
Solubility : | 4.93 mg/ml ; 0.029 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.64 |
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: |
* 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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