Alternatived Products of [ 2682114-54-9 ]
Product Details of [ 2682114-54-9 ]
CAS No. : | 2682114-54-9 |
MDL No. : | MFCD32858307 |
Formula : |
C25H20FN7O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CGDYRZUPKPBLND-UHFFFAOYSA-N |
M.W : |
453.47
|
Pubchem ID : | 154573766 |
Synonyms : |
|
Calculated chemistry of [ 2682114-54-9 ]
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
27 |
Fraction Csp3 : |
0.04 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
130.24 |
TPSA : |
96.76 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.21 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.13 |
Log Po/w (XLOGP3) : |
4.02 |
Log Po/w (WLOGP) : |
5.6 |
Log Po/w (MLOGP) : |
3.48 |
Log Po/w (SILICOS-IT) : |
2.89 |
Consensus Log Po/w : |
3.82 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.31 |
Solubility : |
0.00222 mg/ml ; 0.0000049 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.75 |
Solubility : |
0.000798 mg/ml ; 0.00000176 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-9.53 |
Solubility : |
0.000000133 mg/ml ; 0.0000000003 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.35 |
Safety of [ 2682114-54-9 ]