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[ CAS No. 1025687-58-4 ] {[proInfo.proName]}

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Chemical Structure| 1025687-58-4
Chemical Structure| 1025687-58-4
Structure of 1025687-58-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1025687-58-4 ]

CAS No. :1025687-58-4 MDL No. :MFCD15146370
Formula : C23H24FN6Na2O9P Boiling Point : -
Linear Structure Formula :- InChI Key :HSYBQXDGYCYSGA-UHFFFAOYSA-L
M.W : 624.42 Pubchem ID :25008120
Synonyms :
R935788;NSC 745942;Fostamatinib;R788 (sodium salt);Tamatinib Fosdium;R788(Disodium)
Chemical Name :Sodium (6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)methyl phosphate

Calculated chemistry of [ 1025687-58-4 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.3
Num. rotatable bonds : 10
Num. H-bond acceptors : 13.0
Num. H-bond donors : 2.0
Molar Refractivity : 138.73
TPSA : 202.19 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : -28.35
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : -4.35

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0259 mg/ml ; 0.0000414 mol/l
Class : Moderately soluble
Log S (Ali) : -5.47
Solubility : 0.00213 mg/ml ; 0.0000034 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.1
Solubility : 0.000499 mg/ml ; 0.0000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.53

Safety of [ 1025687-58-4 ]

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:
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