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[ CAS No. 194943-83-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 194943-83-4
Chemical Structure| 194943-83-4
Chemical Structure| 194943-83-4
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Product Details of [ 194943-83-4 ]

CAS No. :194943-83-4 MDL No. :MFCD00061185
Formula : C9H6F4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IZXLNEHPKQVCAE-UHFFFAOYSA-N
M.W : 222.14 Pubchem ID :2737588
Synonyms :

Calculated chemistry of [ 194943-83-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.95
TPSA : 37.3 Ų

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.345 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.357 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0995 mg/ml ; 0.000448 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 194943-83-4 ]

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