Alternatived Products of [ 648449-76-7 ]
Product Details of [ 648449-76-7 ]
CAS No. : | 648449-76-7 |
MDL No. : | MFCD19705528 |
Formula : |
C11H5F2NO4S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
285.22
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | 5-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)methylene)thiazolidine-2,4-dione |
Calculated chemistry of [ 648449-76-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
19 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.09 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
65.33 |
TPSA : |
89.93 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.07 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.77 |
Log Po/w (XLOGP3) : |
2.78 |
Log Po/w (WLOGP) : |
2.68 |
Log Po/w (MLOGP) : |
1.09 |
Log Po/w (SILICOS-IT) : |
2.53 |
Consensus Log Po/w : |
2.17 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.53 |
Solubility : |
0.0847 mg/ml ; 0.000297 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.32 |
Solubility : |
0.0135 mg/ml ; 0.0000474 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-3.49 |
Solubility : |
0.0917 mg/ml ; 0.000321 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.97 |
Safety of [ 648449-76-7 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280 |
UN#: | N/A |
Hazard Statements: | H317 |
Packing Group: | N/A |
GHS Pictogram: |
|