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CAS No. : | 1279039-31-4 | MDL No. : | MFCD09954282 |
Formula : | C13H16N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VCZIKOUKWSDDIU-MNOVXSKESA-N |
M.W : | 264.28 | Pubchem ID : | 45072637 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 71.1 |
TPSA : | 87.66 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) : | -8.93 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | -1.44 |
Log Po/w (WLOGP) : | 0.2 |
Log Po/w (MLOGP) : | -1.72 |
Log Po/w (SILICOS-IT) : | 0.41 |
Consensus Log Po/w : | -0.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.41 |
Solubility : | 103.0 mg/ml ; 0.39 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.1 |
Solubility : | 334.0 mg/ml ; 1.27 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.62 |
Solubility : | 0.635 mg/ml ; 0.0024 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.06 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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