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[ CAS No. 452-62-0 ] {[proInfo.proName]}

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Chemical Structure| 452-62-0
Chemical Structure| 452-62-0
Structure of 452-62-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 452-62-0 ]

CAS No. :452-62-0 MDL No. :MFCD00040827
Formula : C7H6BrF Boiling Point : No data available
Linear Structure Formula :BrF(C6H3)CH3 InChI Key :QLRKALMVPCQTMU-UHFFFAOYSA-N
M.W : 189.02 Pubchem ID :96745
Synonyms :

Calculated chemistry of [ 452-62-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.07
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0677 mg/ml ; 0.000358 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.338 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0228 mg/ml ; 0.000121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 452-62-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H227-H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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