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[ CAS No. 106614-28-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 106614-28-2
Chemical Structure| 106614-28-2
Structure of 106614-28-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 106614-28-2 ]

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Product Details of [ 106614-28-2 ]

CAS No. :106614-28-2 MDL No. :MFCD03093799
Formula : C8H6F2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YQUHULOBTDYMAG-UHFFFAOYSA-N
M.W : 172.13 Pubchem ID :2782897
Synonyms :

Calculated chemistry of [ 106614-28-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.64
TPSA : 26.3 ?2

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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.76 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.38 mg/ml ; 0.00802 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.162 mg/ml ; 0.00094 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 106614-28-2 ]

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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Technical Information

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