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CAS No. : | 34231-77-1 | MDL No. : | MFCD09953488 |
Formula : | C6H6N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IJFLWNYKGMQQOW-UHFFFAOYSA-N |
M.W : | 138.12 | Pubchem ID : | 12439252 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 33.31 |
TPSA : | 52.08 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) : | -7.33 cm/s |
Log Po/w (iLOGP) : | 1.4 |
Log Po/w (XLOGP3) : | -0.27 |
Log Po/w (WLOGP) : | 0.26 |
Log Po/w (MLOGP) : | -0.06 |
Log Po/w (SILICOS-IT) : | 0.72 |
Consensus Log Po/w : | 0.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.84 |
Solubility : | 20.0 mg/ml ; 0.145 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.36 |
Solubility : | 59.6 mg/ml ; 0.432 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.7 |
Solubility : | 2.76 mg/ml ; 0.02 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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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