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[ CAS No. 239132-48-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 239132-48-0
Chemical Structure| 239132-48-0
Chemical Structure| 239132-48-0
Structure of 239132-48-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 239132-48-0 ]

CAS No. :239132-48-0 MDL No. :MFCD03844400
Formula : C12H11BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GQCQFGJLUYXUAG-UHFFFAOYSA-N
M.W : 267.12 Pubchem ID :18317613
Synonyms :

Calculated chemistry of [ 239132-48-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.43
TPSA : 34.14 Ų

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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.24
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.253 mg/ml ; 0.000946 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 1.05 mg/ml ; 0.00393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.46
Solubility : 0.00916 mg/ml ; 0.0000343 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 239132-48-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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