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CAS No. : | 270065-77-5 | MDL No. : | MFCD01861067 |
Formula : | C16H20F3NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ATUJVGXTABSYTK-LBPRGKRZSA-N |
M.W : | 347.33 | Pubchem ID : | 2761663 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 81.15 |
TPSA : | 75.63 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 2.72 |
Log Po/w (XLOGP3) : | 3.33 |
Log Po/w (WLOGP) : | 4.77 |
Log Po/w (MLOGP) : | 3.1 |
Log Po/w (SILICOS-IT) : | 3.21 |
Consensus Log Po/w : | 3.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.68 |
Solubility : | 0.0722 mg/ml ; 0.000208 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.59 |
Solubility : | 0.00883 mg/ml ; 0.0000254 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.43 |
Solubility : | 0.0129 mg/ml ; 0.0000372 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.04 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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