Alternatived Products of [ 64039-28-7 ]
Product Details of [ 64039-28-7 ]
CAS No. : | 64039-28-7 |
MDL No. : | MFCD01694098 |
Formula : |
C8H9NaO5
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | AFIQQQWSAQPUQO-UHFFFAOYSA-N |
M.W : |
208.14
|
Pubchem ID : | 23703987 |
Synonyms : |
|
Calculated chemistry of [ 64039-28-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.25 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
43.32 |
TPSA : |
79.57 ?2 |
Pharmacokinetics
GI absorption : |
High |
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) : |
-7.22 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-12.29 |
Log Po/w (XLOGP3) : |
0.49 |
Log Po/w (WLOGP) : |
1.23 |
Log Po/w (MLOGP) : |
-1.11 |
Log Po/w (SILICOS-IT) : |
1.65 |
Consensus Log Po/w : |
-2.01 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.69 |
Solubility : |
4.25 mg/ml ; 0.0204 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.73 |
Solubility : |
3.87 mg/ml ; 0.0186 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-2.08 |
Solubility : |
1.74 mg/ml ; 0.00838 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.87 |
Categories