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CAS No. : | 876506-51-3 | MDL No. : | MFCD11045821 |
Formula : | C6H9NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BEFOFDIMBJZEPI-UHFFFAOYSA-N |
M.W : | 159.14 | Pubchem ID : | 28395428 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.1 |
TPSA : | 66.84 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) : | -7.7 cm/s |
Log Po/w (iLOGP) : | 0.93 |
Log Po/w (XLOGP3) : | -0.6 |
Log Po/w (WLOGP) : | -0.47 |
Log Po/w (MLOGP) : | -0.57 |
Log Po/w (SILICOS-IT) : | -0.19 |
Consensus Log Po/w : | -0.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.25 |
Solubility : | 89.4 mg/ml ; 0.561 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.33 |
Solubility : | 74.1 mg/ml ; 0.465 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.15 |
Solubility : | 226.0 mg/ml ; 1.42 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
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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