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[ CAS No. 2137673-43-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2137673-43-7
Chemical Structure| 2137673-43-7
Chemical Structure| 2137673-43-7
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Product Details of [ 2137673-43-7 ]

CAS No. :2137673-43-7 MDL No. :MFCD31457100
Formula : C9H5Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :KCKOBTYLMIJXHR-UHFFFAOYSA-N
M.W : 286.95 Pubchem ID :132344099
Synonyms :

Calculated chemistry of [ 2137673-43-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.14
TPSA : 12.89 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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.48
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.43
Solubility : 0.0107 mg/ml ; 0.0000373 mol/l
Class : Moderately soluble
Log S (Ali) : -3.43
Solubility : 0.106 mg/ml ; 0.000369 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.4
Solubility : 0.00115 mg/ml ; 0.00000399 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.4

Safety of [ 2137673-43-7 ]

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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