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[ CAS No. 1241677-54-2 ]

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Chemical Structure| 1241677-54-2
Chemical Structure| 1241677-54-2
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Product Details of [ 1241677-54-2 ]

CAS No. :1241677-54-2 MDL No. :MFCD07772571
Formula : C8H8BrF2N Boiling Point : -
Linear Structure Formula :- InChI Key :RKEWVQWENMZJIB-BYPYZUCNSA-N
M.W :236.06 Pubchem ID :96070555
Synonyms :

Calculated chemistry of [ 1241677-54-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.54
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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.289 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.34 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0303 mg/ml ; 0.000128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 1241677-54-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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