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[ CAS No. 211555-04-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 211555-04-3
Chemical Structure| 211555-04-3
Structure of 211555-04-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 211555-04-3 ]

CAS No. :211555-04-3 MDL No. :MFCD02179366
Formula : C16H14BrN3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CBIAKDAYHRWZCU-UHFFFAOYSA-N
M.W : 376.20 Pubchem ID :3795
Synonyms :
JAK3 Inhibitor II;Janus-Associated Kinase 3 Inhibitor II;Janex1.

Calculated chemistry of [ 211555-04-3 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 91.79
TPSA : 76.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 3.86
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.75
Solubility : 0.00672 mg/ml ; 0.0000179 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.00388 mg/ml ; 0.0000103 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.37
Solubility : 0.00016 mg/ml ; 0.000000426 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.66

Safety of [ 211555-04-3 ]

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