Alternatived Products of [ 108321-27-3 ]
Product Details of [ 108321-27-3 ]
CAS No. : | 108321-27-3 |
MDL No. : | MFCD00069751 |
Formula : |
C8H16K2N2O6S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BJQYFCAMUXGZFN-UHFFFAOYSA-L |
M.W : |
378.55
|
Pubchem ID : | 176078 |
Synonyms : |
|
Chemical Name : | Potassium 2,2'-(piperazine-1,4-diyl)diethanesulfonate |
Calculated chemistry of [ 108321-27-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
1.0 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
69.45 |
TPSA : |
137.64 ?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) : |
-13.37 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-18.54 |
Log Po/w (XLOGP3) : |
-6.71 |
Log Po/w (WLOGP) : |
-0.91 |
Log Po/w (MLOGP) : |
-1.25 |
Log Po/w (SILICOS-IT) : |
-2.35 |
Consensus Log Po/w : |
-5.95 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
2.44 |
Solubility : |
103000.0 mg/ml ; 273.0 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
4.52 |
Solubility : |
12600000.0 mg/ml ; 33200.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
0.03 |
Solubility : |
406.0 mg/ml ; 1.07 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.18 |
Safety of [ 108321-27-3 ]
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