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CAS No. : | 1408076-14-1 | MDL No. : | MFCD22575226 |
Formula : | C9H15NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XMCQWXRRRJGCDN-UHFFFAOYSA-N |
M.W : | 217.22 | Pubchem ID : | 72208187 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.78 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 54.65 |
TPSA : | 95.86 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) : | -9.31 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | -2.38 |
Log Po/w (WLOGP) : | -0.7 |
Log Po/w (MLOGP) : | -0.78 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | -0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | 0.38 |
Solubility : | 519.0 mg/ml ; 2.39 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.91 |
Solubility : | 1750.0 mg/ml ; 8.04 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.56 |
Solubility : | 6.0 mg/ml ; 0.0276 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
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: |
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