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[ CAS No. 2655-84-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2655-84-7
Chemical Structure| 2655-84-7
Structure of 2655-84-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2655-84-7 ]

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Product Details of [ 2655-84-7 ]

CAS No. :2655-84-7 MDL No. :MFCD00274287
Formula : C8H9BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :LQBMPJSTUHWGDE-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :75867
Synonyms :

Calculated chemistry of [ 2655-84-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.44
TPSA : 9.23 ?2

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) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0579 mg/ml ; 0.000288 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.107 mg/ml ; 0.000533 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0328 mg/ml ; 0.000163 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2655-84-7 ]

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