Alternatived Products of [ 871361-88-5 ]
Product Details of [ 871361-88-5 ]
CAS No. : | 871361-88-5 |
MDL No. : | MFCD05025493 |
Formula : |
C18H16N2O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CYVVJSKZRBZHAV-UNZYHPAISA-N |
M.W : |
276.33
|
Pubchem ID : | 6018993 |
Synonyms : |
|
Chemical Name : | (2E,6E)-2,6-Bis(pyridin-4-ylmethylene)cyclohexanone |
Calculated chemistry of [ 871361-88-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
21 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.17 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
83.86 |
TPSA : |
42.85 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.91 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.43 |
Log Po/w (XLOGP3) : |
2.92 |
Log Po/w (WLOGP) : |
3.48 |
Log Po/w (MLOGP) : |
1.89 |
Log Po/w (SILICOS-IT) : |
4.29 |
Consensus Log Po/w : |
3.0 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.68 |
Solubility : |
0.0572 mg/ml ; 0.000207 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.48 |
Solubility : |
0.0913 mg/ml ; 0.00033 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.78 |
Solubility : |
0.000454 mg/ml ; 0.00000164 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.66 |
Safety of [ 871361-88-5 ]