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CAS No. : | 887585-05-9 | MDL No. : | MFCD07368097 |
Formula : | C8H7F2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NOFDHMCJUZZSIV-UHFFFAOYSA-N |
M.W : | 187.14 | Pubchem ID : | 29922018 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 42.31 |
TPSA : | 63.32 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) : | -6.8 cm/s |
Log Po/w (iLOGP) : | 1.11 |
Log Po/w (XLOGP3) : | 0.9 |
Log Po/w (WLOGP) : | 2.02 |
Log Po/w (MLOGP) : | 1.91 |
Log Po/w (SILICOS-IT) : | 1.69 |
Consensus Log Po/w : | 1.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.78 |
Solubility : | 3.13 mg/ml ; 0.0167 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.81 |
Solubility : | 2.87 mg/ml ; 0.0153 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.38 |
Solubility : | 0.786 mg/ml ; 0.0042 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.69 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | N/A |
Hazard Statements: | H302-H312-H332 | Packing Group: | N/A |
GHS Pictogram: |
[ 887587-80-6 ]
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