Alternatived Products of [ 1784751-18-3 ]
Product Details of [ 1784751-18-3 ]
CAS No. : | 1784751-18-3 |
MDL No. : | MFCD30182287 |
Formula : |
C20H12F3N3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | TWPJJJZCYVFUOA-UHFFFAOYSA-N |
M.W : |
351.32
|
Pubchem ID : | 91691129 |
Synonyms : |
|
Chemical Name : | 4-(2-(2,6-Difluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyridine |
Calculated chemistry of [ 1784751-18-3 ]
Physicochemical Properties
Num. heavy atoms : |
26 |
Num. arom. heavy atoms : |
23 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
92.56 |
TPSA : |
41.57 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.82 |
Log Po/w (XLOGP3) : |
4.28 |
Log Po/w (WLOGP) : |
6.48 |
Log Po/w (MLOGP) : |
3.98 |
Log Po/w (SILICOS-IT) : |
6.26 |
Consensus Log Po/w : |
4.76 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.17 |
Solubility : |
0.00237 mg/ml ; 0.00000674 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.87 |
Solubility : |
0.00479 mg/ml ; 0.0000136 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-9.21 |
Solubility : |
0.000000216 mg/ml ; 0.0000000006 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.82 |
Safety of [ 1784751-18-3 ]