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[ CAS No. 1195765-45-7 ] {[proInfo.proName]}

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Chemical Structure| 1195765-45-7
Chemical Structure| 1195765-45-7
Structure of 1195765-45-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1195765-45-7 ]

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Product Details of [ 1195765-45-7 ]

CAS No. :1195765-45-7 MDL No. :
Formula : C23H20F3N5O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :BFSMGDJOXZAERB-UHFFFAOYSA-N
M.W : 519.56 Pubchem ID :44462760
Synonyms :
GSK2118436A;GSK2118436
Chemical Name :N-(3-(5-(2-Aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide

Calculated chemistry of [ 1195765-45-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.17
Num. rotatable bonds : 6
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 129.24
TPSA : 147.48 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 4.78
Log Po/w (WLOGP) : 7.52
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 5.51
Consensus Log Po/w : 4.77

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 2.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.16
Solubility : 0.000357 mg/ml ; 0.000000687 mol/l
Class : Poorly soluble
Log S (Ali) : -7.61
Solubility : 0.0000128 mg/ml ; 0.0000000246 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.57
Solubility : 0.000000141 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.05

Safety of [ 1195765-45-7 ]

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:

Application In Synthesis of [ 1195765-45-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1195765-45-7 ]
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