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CAS No. : | 1037130-77-0 | MDL No. : | MFCD11188866 |
Formula : | C12H12O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FLJGCEWUYSDKHA-UHFFFAOYSA-N |
M.W : | 220.22 g/mol | Pubchem ID : | 43119010 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.51 |
TPSA : | 60.44 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) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 1.31 |
Log Po/w (MLOGP) : | 0.96 |
Log Po/w (SILICOS-IT) : | 2.38 |
Consensus Log Po/w : | 1.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.33 |
Solubility : | 1.03 mg/ml ; 0.00467 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.382 mg/ml ; 0.00173 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.17 |
Solubility : | 0.149 mg/ml ; 0.000675 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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