Alternatived Products of [ 1806317-11-2 ]
Product Details of [ 1806317-11-2 ]
CAS No. : | 1806317-11-2 |
MDL No. : | MFCD31698924 |
Formula : |
C7H5F3N2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | JZASIHOQMPWGMF-UHFFFAOYSA-N |
M.W : | 206.12 |
Pubchem ID : | 130851852 |
Synonyms : |
|
Calculated chemistry of [ 1806317-11-2 ]
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.14 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
40.16 |
TPSA : |
75.95 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.1 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.63 |
Log Po/w (XLOGP3) : |
-0.76 |
Log Po/w (WLOGP) : |
1.64 |
Log Po/w (MLOGP) : |
0.56 |
Log Po/w (SILICOS-IT) : |
1.71 |
Consensus Log Po/w : |
0.76 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.82 |
Solubility : |
30.9 mg/ml ; 0.15 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.36 |
Solubility : |
90.5 mg/ml ; 0.439 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-2.41 |
Solubility : |
0.795 mg/ml ; 0.00385 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.82 |
Safety of [ 1806317-11-2 ]