Alternatived Products of [ 2717-76-2 ]
Product Details of [ 2717-76-2 ]
CAS No. : | 2717-76-2 |
MDL No. : | MFCD06658545 |
Formula : |
C20H20N2O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DYWXSVJXETXGGQ-SFHVURJKSA-N |
M.W : |
352.38
|
Pubchem ID : | 11256670 |
Synonyms : |
|
Calculated chemistry of [ 2717-76-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
26 |
Num. arom. heavy atoms : |
15 |
Fraction Csp3 : |
0.2 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
97.55 |
TPSA : |
80.42 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.11 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.55 |
Log Po/w (XLOGP3) : |
3.29 |
Log Po/w (WLOGP) : |
3.03 |
Log Po/w (MLOGP) : |
2.08 |
Log Po/w (SILICOS-IT) : |
3.51 |
Consensus Log Po/w : |
2.89 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.93 |
Solubility : |
0.0414 mg/ml ; 0.000117 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.65 |
Solubility : |
0.00782 mg/ml ; 0.0000222 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.43 |
Solubility : |
0.000129 mg/ml ; 0.000000367 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.25 |