Alternatived Products of [ 153587-01-0 ]
Product Details of [ 153587-01-0 ]
CAS No. : | 153587-01-0 |
MDL No. : | MFCD00928190 |
Formula : |
C15H8F6N2O2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | YLFMCMWKHSDUCT-UHFFFAOYSA-N |
M.W : |
362.23
|
Pubchem ID : | 4552 |
Synonyms : |
|
Chemical Name : | 1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one |
Calculated chemistry of [ 153587-01-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
15 |
Fraction Csp3 : |
0.13 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
75.92 |
TPSA : |
58.02 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.87 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.66 |
Log Po/w (XLOGP3) : |
3.72 |
Log Po/w (WLOGP) : |
6.37 |
Log Po/w (MLOGP) : |
3.6 |
Log Po/w (SILICOS-IT) : |
4.2 |
Consensus Log Po/w : |
4.11 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.68 |
Solubility : |
0.00765 mg/ml ; 0.0000211 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.63 |
Solubility : |
0.00849 mg/ml ; 0.0000234 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.66 |
Solubility : |
0.000792 mg/ml ; 0.00000219 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.34 |
Safety of [ 153587-01-0 ]