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[ CAS No. 62476-58-8 ] {[proInfo.proName]}

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Chemical Structure| 62476-58-8
Chemical Structure| 62476-58-8
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Product Details of [ 62476-58-8 ]

CAS No. :62476-58-8 MDL No. :MFCD04115988
Formula : C7H5ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :WLXOMMTWPMQFDE-UHFFFAOYSA-N
M.W : 195.57 Pubchem ID :4984136
Synonyms :

Calculated chemistry of [ 62476-58-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.86
TPSA : 26.02 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 4.1
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.159 mg/ml ; 0.000815 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.219 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0558 mg/ml ; 0.000285 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 62476-58-8 ]

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