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[ CAS No. 1529613-64-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1529613-64-6
Chemical Structure| 1529613-64-6
Chemical Structure| 1529613-64-6
Structure of 1529613-64-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1529613-64-6 ]

CAS No. :1529613-64-6 MDL No. :MFCD23840403
Formula : C8H6BrF2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NGLQFAWDCRSRSN-UHFFFAOYSA-N
M.W : 266.04 Pubchem ID :80126597
Synonyms :

Calculated chemistry of [ 1529613-64-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.74
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.89
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.314 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.513 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0791 mg/ml ; 0.000297 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.66

Safety of [ 1529613-64-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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