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CAS No. : | 2007920-30-9 | MDL No. : | MFCD30471550 |
Formula : | C9H7N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 189.17 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.9 |
TPSA : | 89.1 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) : | -7.42 cm/s |
Log Po/w (iLOGP) : | 0.82 |
Log Po/w (XLOGP3) : | 0.05 |
Log Po/w (WLOGP) : | 0.92 |
Log Po/w (MLOGP) : | -1.21 |
Log Po/w (SILICOS-IT) : | 0.56 |
Consensus Log Po/w : | 0.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.51 |
Solubility : | 5.89 mg/ml ; 0.0311 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.47 |
Solubility : | 6.35 mg/ml ; 0.0336 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.35 |
Solubility : | 0.855 mg/ml ; 0.00452 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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