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CAS No. : | 851725-98-9 | MDL No. : | MFCD10567168 |
Formula : | C8H10F2N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AYCXDJXKBPZTTR-UHFFFAOYSA-N |
M.W : | 204.17 | Pubchem ID : | 45933751 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.64 |
TPSA : | 44.12 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.76 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 1.11 |
Log Po/w (WLOGP) : | 2.05 |
Log Po/w (MLOGP) : | 1.25 |
Log Po/w (SILICOS-IT) : | 1.42 |
Consensus Log Po/w : | 1.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.81 |
Solubility : | 3.2 mg/ml ; 0.0157 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.63 |
Solubility : | 4.79 mg/ml ; 0.0235 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.89 |
Solubility : | 2.62 mg/ml ; 0.0129 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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