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[ CAS No. 2166854-28-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2166854-28-8
Chemical Structure| 2166854-28-8
Chemical Structure| 2166854-28-8
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Product Details of [ 2166854-28-8 ]

CAS No. :2166854-28-8 MDL No. :MFCD32660756
Formula : C8H6BrF3O Boiling Point : -
Linear Structure Formula :- InChI Key :VTFZOAJPIPNXTB-UHFFFAOYSA-N
M.W : 255.03 Pubchem ID :58741877
Synonyms :

Calculated chemistry of [ 2166854-28-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.79
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 4.16
Log Po/w (WLOGP) : 4.92
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 3.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.0143 mg/ml ; 0.000056 mol/l
Class : Moderately soluble
Log S (Ali) : -4.06
Solubility : 0.0221 mg/ml ; 0.0000867 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0138 mg/ml ; 0.000054 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 2166854-28-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3082
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:
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