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[ CAS No. 1476078-53-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1476078-53-1
Chemical Structure| 1476078-53-1
Chemical Structure| 1476078-53-1
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Product Details of [ 1476078-53-1 ]

CAS No. :1476078-53-1 MDL No. :MFCD28975162
Formula : C11H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :QUMQZIZRSNZDPW-UHFFFAOYSA-N
M.W : 252.11 Pubchem ID :119011126
Synonyms :

Calculated chemistry of [ 1476078-53-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.74
TPSA : 22.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 3.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0235 mg/ml ; 0.0000934 mol/l
Class : Moderately soluble
Log S (Ali) : -3.69
Solubility : 0.0516 mg/ml ; 0.000205 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.09
Solubility : 0.00205 mg/ml ; 0.00000813 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 1476078-53-1 ]

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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