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CAS No. : | 933683-35-3 | MDL No. : | MFCD11977462 |
Formula : | C6H6N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | INTUWGJOBDUGLY-UHFFFAOYSA-N |
M.W : | 138.12 | Pubchem ID : | 53415084 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.96 |
TPSA : | 63.08 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) : | -6.84 cm/s |
Log Po/w (iLOGP) : | 0.96 |
Log Po/w (XLOGP3) : | 0.43 |
Log Po/w (WLOGP) : | 0.48 |
Log Po/w (MLOGP) : | -0.47 |
Log Po/w (SILICOS-IT) : | 0.7 |
Consensus Log Po/w : | 0.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.35 |
Solubility : | 6.24 mg/ml ; 0.0452 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.32 |
Solubility : | 6.58 mg/ml ; 0.0476 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.38 |
Solubility : | 5.71 mg/ml ; 0.0413 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.37 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | Packing Group: | N/A |
GHS Pictogram: |
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