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[ CAS No. 1131615-08-1 ] {[proInfo.proName]}

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Chemical Structure| 1131615-08-1
Chemical Structure| 1131615-08-1
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Product Details of [ 1131615-08-1 ]

CAS No. :1131615-08-1 MDL No. :MFCD11112994
Formula : C11H13BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FPCGEGAFOPCUTA-UHFFFAOYSA-N
M.W : 257.12 Pubchem ID :44829060
Synonyms :

Calculated chemistry of [ 1131615-08-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.0
TPSA : 26.3 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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 3.63
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 3.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0432 mg/ml ; 0.000168 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0347 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.53
Solubility : 0.00766 mg/ml ; 0.0000298 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 1131615-08-1 ]

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