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[ CAS No. 1522062-53-8 ] {[proInfo.proName]}

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Chemical Structure| 1522062-53-8
Chemical Structure| 1522062-53-8
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Product Details of [ 1522062-53-8 ]

CAS No. :1522062-53-8 MDL No. :MFCD26657135
Formula : C11H14BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :XNXAVHQDUFEEGB-UHFFFAOYSA-N
M.W : 256.14 Pubchem ID :83730907
Synonyms :

Calculated chemistry of [ 1522062-53-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.18
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.217 mg/ml ; 0.000848 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 1.31 mg/ml ; 0.00512 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.31
Solubility : 0.0125 mg/ml ; 0.0000489 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.48

Safety of [ 1522062-53-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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