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[ CAS No. 1627856-64-7 ] GSK3179106

Cat. No.: A723612
Chemical Structure| 1627856-64-7
Chemical Structure| 1627856-64-7
Structure of 1627856-64-7 * Storage: Sealed in dry,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 1mg $24.00 Inquiry Inquiry
98% 5mg $59.00 Inquiry Inquiry
98% 10mg $88.00 Inquiry Inquiry
98% 25mg $150.00 Inquiry Inquiry
98% 50mg $252.00 Inquiry Inquiry
98% 100mg $428.00 Inquiry Inquiry
98% 250mg $726.00 Inquiry Inquiry

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Product Details of [ 1627856-64-7 ]

CAS No. :1627856-64-7 MDL No. :MFCD30747847
Formula : C22H21F4N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IDXKJSSOUXWLDB-UHFFFAOYSA-N
M.W : 467.41 Pubchem ID :78427026
Synonyms :
RET KInase inhibitor 1;​RET Kinase Inhibitor 1
Chemical Name :2-(4-(4-Ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)-N-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)acetamide

Calculated chemistry of [ 1627856-64-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.32
Num. rotatable bonds : 9
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 112.08
TPSA : 97.22 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.36
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 6.08
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 5.79
Consensus Log Po/w : 4.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.0104 mg/ml ; 0.0000222 mol/l
Class : Moderately soluble
Log S (Ali) : -5.1
Solubility : 0.00371 mg/ml ; 0.00000794 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.59
Solubility : 0.0000012 mg/ml ; 0.0000000026 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.65

Safety of [ 1627856-64-7 ]

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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