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[ CAS No. 1159813-15-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1159813-15-6
Chemical Structure| 1159813-15-6
Structure of 1159813-15-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1159813-15-6 ]

CAS No. :1159813-15-6 MDL No. :MFCD12400879
Formula : C7H5BrClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GMHNJSAITZTGCZ-UHFFFAOYSA-N
M.W : 246.49 Pubchem ID :71463838
Synonyms :

Calculated chemistry of [ 1159813-15-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.66
TPSA : 30.19 ?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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0817 mg/ml ; 0.000332 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.44 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0657 mg/ml ; 0.000267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 1159813-15-6 ]

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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