Alternatived Products of [ 349480-76-8 ]
Product Details of [ 349480-76-8 ]
CAS No. : | 349480-76-8 |
MDL No. : | MFCD13179637 |
Formula : |
C8H8N2O2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | N/A |
M.W : | 196.23 g/mol |
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of of [ 349480-76-8 ]
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
8 |
Fraction Csp3 : |
0.25 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
49.16 |
TPSA : |
71.84 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) : |
-5.78 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.02 |
Log Po/w (XLOGP3) : |
2.42 |
Log Po/w (WLOGP) : |
1.57 |
Log Po/w (MLOGP) : |
0.62 |
Log Po/w (SILICOS-IT) : |
1.76 |
Consensus Log Po/w : |
1.68 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.84 |
Solubility : |
0.285 mg/ml ; 0.00145 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.57 |
Solubility : |
0.0527 mg/ml ; 0.000268 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.84 |
Solubility : |
2.84 mg/ml ; 0.0145 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.47 |
Safety of [ 349480-76-8 ]