Alternatived Products of [ 174899-65-1 ]
Product Details of [ 174899-65-1 ]
CAS No. : | 174899-65-1 |
MDL No. : | MFCD08458492 |
Formula : |
C8H11F3N2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | JOKVYNJKBRLDAT-UHFFFAOYSA-M |
M.W : |
224.18
|
Pubchem ID : | 9815936 |
Synonyms : |
|
Calculated chemistry of [ 174899-65-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
45.84 |
TPSA : |
48.94 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.71 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-2.27 |
Log Po/w (XLOGP3) : |
1.35 |
Log Po/w (WLOGP) : |
0.89 |
Log Po/w (MLOGP) : |
0.46 |
Log Po/w (SILICOS-IT) : |
0.26 |
Consensus Log Po/w : |
0.14 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.2 |
Solubility : |
1.43 mg/ml ; 0.00638 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.98 |
Solubility : |
2.35 mg/ml ; 0.0105 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.71 |
Solubility : |
44.1 mg/ml ; 0.197 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.41 |
Safety of [ 174899-65-1 ]