Alternatived Products of [ 13235-36-4 ]
Product Details of [ 13235-36-4 ]
CAS No. : | 13235-36-4 |
MDL No. : | MFCD00150027 |
Formula : |
C10H20N2Na4O12
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
452.23
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | Tetrasodium Ethylenediaminetetraacetate Tetrahydrate |
Calculated chemistry of [ 13235-36-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
28 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.6 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
14.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
67.49 |
TPSA : |
203.92 ?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) : |
-14.58 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-52.2 |
Log Po/w (XLOGP3) : |
-7.78 |
Log Po/w (WLOGP) : |
-7.67 |
Log Po/w (MLOGP) : |
-4.8 |
Log Po/w (SILICOS-IT) : |
-2.44 |
Consensus Log Po/w : |
-14.98 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
2.98 |
Solubility : |
435000.0 mg/ml ; 963.0 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
4.24 |
Solubility : |
7860000.0 mg/ml ; 17400.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
1.53 |
Solubility : |
15300.0 mg/ml ; 33.9 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.57 |