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[ CAS No. 2112519-82-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2112519-82-9
Chemical Structure| 2112519-82-9
Chemical Structure| 2112519-82-9
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Product Details of [ 2112519-82-9 ]

CAS No. :2112519-82-9 MDL No. :MFCD31629658
Formula : C10H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :SIBFLEXPJNDLSZ-UHFFFAOYSA-N
M.W : 188.61 Pubchem ID :57039266
Synonyms :

Calculated chemistry of [ 2112519-82-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.47
TPSA : 36.68 Ų

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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0397 mg/ml ; 0.000211 mol/l
Class : Soluble
Log S (Ali) : -3.78
Solubility : 0.0315 mg/ml ; 0.000167 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.00744 mg/ml ; 0.0000394 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 2112519-82-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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