Alternatived Products of [ 326914-06-1 ]
Product Details of [ 326914-06-1 ]
CAS No. : | 326914-06-1 |
MDL No. : | MFCD00489974 |
Formula : |
C17H21N7O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | MSSXBKQZZINCRI-UHFFFAOYSA-N |
M.W : |
387.39
|
Pubchem ID : | 2834965 |
Synonyms : |
|
Calculated chemistry of [ 326914-06-1 ]
Physicochemical Properties
Num. heavy atoms : |
28 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.47 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
109.65 |
TPSA : |
121.46 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.36 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.98 |
Log Po/w (XLOGP3) : |
1.84 |
Log Po/w (WLOGP) : |
0.43 |
Log Po/w (MLOGP) : |
0.89 |
Log Po/w (SILICOS-IT) : |
-1.32 |
Consensus Log Po/w : |
0.96 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.39 |
Solubility : |
0.158 mg/ml ; 0.000409 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.01 |
Solubility : |
0.0378 mg/ml ; 0.0000974 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-3.53 |
Solubility : |
0.114 mg/ml ; 0.000293 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.07 |
Safety of [ 326914-06-1 ]