Alternatived Products of [ 1431280-51-1 ]
Product Details of [ 1431280-51-1 ]
CAS No. : | 1431280-51-1 |
MDL No. : | MFCD28502165 |
Formula : |
C23H17F2N3O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
469.39
|
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of [ 1431280-51-1 ]
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.13 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
126.78 |
TPSA : |
129.02 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.32 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.45 |
Log Po/w (XLOGP3) : |
4.0 |
Log Po/w (WLOGP) : |
4.48 |
Log Po/w (MLOGP) : |
2.13 |
Log Po/w (SILICOS-IT) : |
1.48 |
Consensus Log Po/w : |
2.91 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.14 |
Solubility : |
0.00344 mg/ml ; 0.00000732 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.41 |
Solubility : |
0.000182 mg/ml ; 0.000000388 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-5.43 |
Solubility : |
0.00172 mg/ml ; 0.00000367 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
3.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.45 |
Safety of [ 1431280-51-1 ]