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[ CAS No. 174607-36-4 ] {[proInfo.proName]}

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Chemical Structure| 174607-36-4
Chemical Structure| 174607-36-4
Structure of 174607-36-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 174607-36-4 ]

CAS No. :174607-36-4 MDL No. :MFCD09754152
Formula : C5H3F3N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :JREBKHOGWUWIOB-UHFFFAOYSA-N
M.W : 164.09 Pubchem ID :33698298
Synonyms :

Calculated chemistry of [ 174607-36-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.86
TPSA : 45.75 ?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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.69 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 9.04 mg/ml ; 0.0551 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.6 mg/ml ; 0.00366 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 174607-36-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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