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[ CAS No. 192863-40-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 192863-40-4
Chemical Structure| 192863-40-4
Structure of 192863-40-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 192863-40-4 ]

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Product Details of [ 192863-40-4 ]

CAS No. :192863-40-4 MDL No. :MFCD03701627
Formula : C6H4BF3KNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZKZMSCLFLMORNI-UHFFFAOYSA-N
M.W : 229.01 Pubchem ID :2782884
Synonyms :

Calculated chemistry of [ 192863-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.98
TPSA : 45.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : -0.79
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0716 mg/ml ; 0.000313 mol/l
Class : Soluble
Log S (Ali) : -3.91
Solubility : 0.0284 mg/ml ; 0.000124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.498 mg/ml ; 0.00217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 192863-40-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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