Alternatived Products of [ 1261610-87-0 ]
Product Details of [ 1261610-87-0 ]
CAS No. : | 1261610-87-0 |
MDL No. : | MFCD18397431 |
Formula : |
C8H6F3NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZJUDMXSNGMXGNQ-UHFFFAOYSA-N |
M.W : | 221.13 g/mol |
Pubchem ID : | 129960791 |
Synonyms : |
|
Calculated chemistry of [ 1261610-87-0 ]
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
43.24 |
TPSA : |
72.55 Ų |
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) : |
-5.87 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.36 |
Log Po/w (XLOGP3) : |
2.5 |
Log Po/w (WLOGP) : |
2.65 |
Log Po/w (MLOGP) : |
0.8 |
Log Po/w (SILICOS-IT) : |
1.13 |
Consensus Log Po/w : |
1.69 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.88 |
Solubility : |
0.289 mg/ml ; 0.00131 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.67 |
Solubility : |
0.0474 mg/ml ; 0.000214 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.05 |
Solubility : |
1.98 mg/ml ; 0.00897 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.6 |
Safety of [ 1261610-87-0 ]