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CAS No. : | 131055-85-1 | MDL No. : | MFCD13689264 |
Formula : | C9H10FNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SWHNFGFHPPSJAP-UHFFFAOYSA-N |
M.W : | 215.18 g/mol | Pubchem ID : | 53255561 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.41 |
TPSA : | 64.28 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) : | -6.43 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 1.67 |
Log Po/w (WLOGP) : | 2.18 |
Log Po/w (MLOGP) : | 1.66 |
Log Po/w (SILICOS-IT) : | 0.34 |
Consensus Log Po/w : | 1.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.19 |
Solubility : | 1.38 mg/ml ; 0.00642 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.63 |
Solubility : | 0.5 mg/ml ; 0.00232 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.74 |
Solubility : | 0.39 mg/ml ; 0.00181 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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