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[ CAS No. 885523-43-3 ] {[proInfo.proName]}

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Chemical Structure| 885523-43-3
Chemical Structure| 885523-43-3
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Product Details of [ 885523-43-3 ]

CAS No. :885523-43-3 MDL No. :MFCD07781800
Formula : C8H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PTPANGLJLZZYNH-UHFFFAOYSA-N
M.W : 241.04 Pubchem ID :24728402
Synonyms :

Calculated chemistry of [ 885523-43-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.75
TPSA : 65.98 ?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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.306 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.406 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.173 mg/ml ; 0.000719 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 885523-43-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:
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