Alternatived Products of [ 1380672-07-0 ]
Product Details of [ 1380672-07-0 ]
CAS No. : | 1380672-07-0 |
MDL No. : | MFCD28167833 |
Formula : |
C25H16ClN7O3S
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | HIWVLHPKZNBSBE-OUKQBFOZSA-N |
M.W : |
529.96
|
Pubchem ID : | 67960134 |
Synonyms : |
|
Chemical Name : | (E)-4-(5-(2-(4-(2-Chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)vinyl)-1,3,4-oxadiazol-2-yl)benzonitrile |
Calculated chemistry of [ 1380672-07-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
37 |
Num. arom. heavy atoms : |
28 |
Fraction Csp3 : |
0.04 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
9.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
136.07 |
TPSA : |
148.83 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) : |
-7.31 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.73 |
Log Po/w (XLOGP3) : |
3.13 |
Log Po/w (WLOGP) : |
5.34 |
Log Po/w (MLOGP) : |
2.38 |
Log Po/w (SILICOS-IT) : |
3.79 |
Consensus Log Po/w : |
3.47 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.26 |
Solubility : |
0.0029 mg/ml ; 0.00000547 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.92 |
Solubility : |
0.00063 mg/ml ; 0.00000119 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-9.09 |
Solubility : |
0.000000428 mg/ml ; 0.0000000008 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.13 |
Safety of [ 1380672-07-0 ]