Alternatived Products of [ 57500-00-2 ]
Product Details of [ 57500-00-2 ]
CAS No. : | 57500-00-2 |
MDL No. : | MFCD00012326 |
Formula : |
C6H8OS2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | CLSLQQCDHOZMDT-UHFFFAOYSA-N |
M.W : |
160.26
|
Pubchem ID : | 62131 |
Synonyms : |
|
Calculated chemistry of [ 57500-00-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
9 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
43.66 |
TPSA : |
63.74 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.21 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.14 |
Log Po/w (XLOGP3) : |
1.5 |
Log Po/w (WLOGP) : |
2.64 |
Log Po/w (MLOGP) : |
0.84 |
Log Po/w (SILICOS-IT) : |
2.22 |
Consensus Log Po/w : |
1.87 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.99 |
Solubility : |
1.63 mg/ml ; 0.0102 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-2.45 |
Solubility : |
0.573 mg/ml ; 0.00358 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.61 |
Solubility : |
0.392 mg/ml ; 0.00244 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.75 |