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[ CAS No. 88491-46-7 ] {[proInfo.proName]}

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Chemical Structure| 88491-46-7
Chemical Structure| 88491-46-7
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Product Details of [ 88491-46-7 ]

CAS No. :88491-46-7 MDL No. :MFCD18391505
Formula : C8H7BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QXCZQXGLRAKYSR-UHFFFAOYSA-N
M.W : 231.05 Pubchem ID :67516506
Synonyms :

Calculated chemistry of [ 88491-46-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.71
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.588 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.66 mg/ml ; 0.00286 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.801 mg/ml ; 0.00347 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 88491-46-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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