Alternatived Products of [ 549534-58-9 ]
Product Details of [ 549534-58-9 ]
CAS No. : | 549534-58-9 |
MDL No. : | MFCD12755473 |
Formula : |
C24H24N2O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DSGCPQRUOSTFEF-YCRPNKLZSA-N |
M.W : |
436.46
|
Pubchem ID : | 53484866 |
Synonyms : |
|
Calculated chemistry of [ 549534-58-9 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
119.91 |
TPSA : |
105.17 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.53 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.96 |
Log Po/w (XLOGP3) : |
3.43 |
Log Po/w (WLOGP) : |
2.99 |
Log Po/w (MLOGP) : |
2.32 |
Log Po/w (SILICOS-IT) : |
2.27 |
Consensus Log Po/w : |
2.79 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-4.32 |
Solubility : |
0.0207 mg/ml ; 0.0000474 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.32 |
Solubility : |
0.00209 mg/ml ; 0.0000048 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.89 |
Solubility : |
0.00565 mg/ml ; 0.0000129 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.38 |
Safety of [ 549534-58-9 ]