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[ CAS No. 1261497-72-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1261497-72-6
Chemical Structure| 1261497-72-6
Chemical Structure| 1261497-72-6
Structure of 1261497-72-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1261497-72-6 ]

CAS No. :1261497-72-6 MDL No. :MFCD18391507
Formula : C8H7BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GIJMGBHHZPLOHP-UHFFFAOYSA-N
M.W :231.04 Pubchem ID :69786361
Synonyms :

Calculated chemistry of [ 1261497-72-6 ]

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) : 1.32
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 : 1.67

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 : 1.56

Safety of [ 1261497-72-6 ]

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