Alternatived Products of [ 1807361-06-3 ]
Product Details of [ 1807361-06-3 ]
CAS No. : | 1807361-06-3 |
MDL No. : | MFCD24394595 |
Formula : |
C6H4F3NO2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CKNVMPZVLGQIMF-UHFFFAOYSA-N |
M.W : | 211.16 g/mol |
Pubchem ID : | 129914465 |
Synonyms : |
|
Calculated chemistry of [ 1807361-06-3 ]
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
39.04 |
TPSA : |
78.43 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.08 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.2 |
Log Po/w (XLOGP3) : |
2.13 |
Log Po/w (WLOGP) : |
3.32 |
Log Po/w (MLOGP) : |
0.81 |
Log Po/w (SILICOS-IT) : |
2.98 |
Consensus Log Po/w : |
2.09 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-2.64 |
Solubility : |
0.48 mg/ml ; 0.00227 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.41 |
Solubility : |
0.0824 mg/ml ; 0.00039 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.95 |
Solubility : |
2.37 mg/ml ; 0.0112 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.66 |
Safety of [ 1807361-06-3 ]