Alternatived Products of [ 207233-91-8 ]
Product Details of [ 207233-91-8 ]
CAS No. : | 207233-91-8 |
MDL No. : | MFCD00149543 |
Formula : |
C3H9NaO4S3
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | XMUHNMQFDVIWGU-UHFFFAOYSA-M |
M.W : |
228.29
|
Pubchem ID : | 23676755 |
Synonyms : |
|
Calculated chemistry of [ 207233-91-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
1.0 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
44.13 |
TPSA : |
152.41 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.2 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-9.48 |
Log Po/w (XLOGP3) : |
-0.72 |
Log Po/w (WLOGP) : |
0.78 |
Log Po/w (MLOGP) : |
-0.99 |
Log Po/w (SILICOS-IT) : |
-0.01 |
Consensus Log Po/w : |
-2.08 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.6 |
Solubility : |
56.8 mg/ml ; 0.249 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-2.0 |
Solubility : |
2.26 mg/ml ; 0.00989 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-0.31 |
Solubility : |
111.0 mg/ml ; 0.488 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.33 |
Safety of [ 207233-91-8 ]