Alternatived Products of [ 1025687-58-4 ]
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 ]