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[ CAS No. 112913-94-7 ] {[proInfo.proName]}

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Chemical Structure| 112913-94-7
Chemical Structure| 112913-94-7
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Product Details of [ 112913-94-7 ]

CAS No. :112913-94-7 MDL No. :MFCD16619692
Formula : C14H19FN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IYDYAXXGLUZOJN-UHFFFAOYSA-N
M.W : 266.31 Pubchem ID :10683176
Synonyms :

Calculated chemistry of [ 112913-94-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.8
TPSA : 41.57 Ų

Pharmacokinetics

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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.94
Solubility : 3.04 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 12.5 mg/ml ; 0.0471 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0393 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.42

Safety of [ 112913-94-7 ]

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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