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[ CAS No. 1211517-76-8 ] {[proInfo.proName]}

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Chemical Structure| 1211517-76-8
Chemical Structure| 1211517-76-8
Structure of 1211517-76-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1211517-76-8 ]

CAS No. :1211517-76-8 MDL No. :MFCD18257616
Formula : C6H5BrFN Boiling Point : No data available
Linear Structure Formula :- InChI Key :XLELTAPOTWVYLE-UHFFFAOYSA-N
M.W : 190.01 Pubchem ID :66685263
Synonyms :

Calculated chemistry of [ 1211517-76-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.86
TPSA : 12.89 ?2

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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.317 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.35 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.054 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1211517-76-8 ]

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