Alternatived Products of [ 2068-80-6 ]
Product Details of [ 2068-80-6 ]
CAS No. : | 2068-80-6 |
MDL No. : | MFCD00044935 |
Formula : |
C8H12MgN2O8
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
288.49
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | H-Asp-OH.Mg |
Calculated chemistry of [ 2068-80-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
19 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
51.3 |
TPSA : |
206.9 ?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) : |
-13.57 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-31.44 |
Log Po/w (XLOGP3) : |
-7.76 |
Log Po/w (WLOGP) : |
-4.92 |
Log Po/w (MLOGP) : |
-6.84 |
Log Po/w (SILICOS-IT) : |
-1.49 |
Consensus Log Po/w : |
-10.49 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
3.66 |
Solubility : |
1310000.0 mg/ml ; 4530.0 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
4.16 |
Solubility : |
4140000.0 mg/ml ; 14300.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
1.31 |
Solubility : |
5920.0 mg/ml ; 20.5 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.72 |