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CAS No. : | 359436-61-6 | MDL No. : | MFCD01863410 |
Formula : | C9H10F3N3O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BADCXPKRBUEEMA-UHFFFAOYSA-N |
M.W : | 297.19 | Pubchem ID : | 71607324 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 59.79 |
TPSA : | 129.8 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) : | -9.77 cm/s |
Log Po/w (iLOGP) : | 0.2 |
Log Po/w (XLOGP3) : | -2.33 |
Log Po/w (WLOGP) : | -0.2 |
Log Po/w (MLOGP) : | -0.98 |
Log Po/w (SILICOS-IT) : | -1.32 |
Consensus Log Po/w : | -0.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | 0.12 |
Solubility : | 388.0 mg/ml ; 1.3 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.14 |
Solubility : | 411.0 mg/ml ; 1.38 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.09 |
Solubility : | 244.0 mg/ml ; 0.82 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.43 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | N/A |
Hazard Statements: | H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
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