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CAS No. : | 21801-80-9 | MDL No. : | MFCD01720461 |
Formula : | C9H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BXALETSPBUTZAS-UHFFFAOYSA-N |
M.W : | 176.17 | Pubchem ID : | 21116451 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.12 |
TPSA : | 54.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.96 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | 1.99 |
Log Po/w (WLOGP) : | 1.34 |
Log Po/w (MLOGP) : | 0.63 |
Log Po/w (SILICOS-IT) : | 0.74 |
Consensus Log Po/w : | 1.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -2.63 |
Solubility : | 0.411 mg/ml ; 0.00233 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.304 mg/ml ; 0.00173 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.84 |
Solubility : | 2.52 mg/ml ; 0.0143 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
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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