Alternatived Products of [ 226700-81-8 ]
Product Details of [ 226700-81-8 ]
CAS No. : | 226700-81-8 |
MDL No. : | MFCD08141843 |
Formula : |
C25H34CaN3O9PS
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
623.67
|
Pubchem ID : | - |
Synonyms : |
Fosamprenavir calcium;GW433908G;Fosamprenavir (calcium salt)
|
Chemical Name : | Calcium (2R,3S)-1-(4-amino-N-isobutylphenylsulfonamido)-4-phenyl-3-(((((S)-tetrahydrofuran-3-yl)oxy)carbonyl)amino)butan-2-yl phosphate |
Calculated chemistry of [ 226700-81-8 ]
Physicochemical Properties
Num. heavy atoms : |
40 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.48 |
Num. rotatable bonds : |
15 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
141.46 |
TPSA : |
201.57 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) : |
-8.83 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-48.18 |
Log Po/w (XLOGP3) : |
1.8 |
Log Po/w (WLOGP) : |
4.49 |
Log Po/w (MLOGP) : |
0.4 |
Log Po/w (SILICOS-IT) : |
0.63 |
Consensus Log Po/w : |
-8.17 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-4.07 |
Solubility : |
0.0527 mg/ml ; 0.0000846 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.65 |
Solubility : |
0.00139 mg/ml ; 0.00000223 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.64 |
Solubility : |
0.0144 mg/ml ; 0.0000231 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.41 |
Safety of [ 226700-81-8 ]