Alternatived Products of [ 19766-89-3 ]
Product Details of [ 19766-89-3 ]
CAS No. : | 19766-89-3 |
MDL No. : | MFCD00014007 |
Formula : |
C8H15NaO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VYPDUQYOLCLEGS-UHFFFAOYSA-M |
M.W : |
166.19
|
Pubchem ID : | 23672331 |
Synonyms : |
|
Calculated chemistry of [ 19766-89-3 ]
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.88 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
40.4 |
TPSA : |
40.13 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.44 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-15.24 |
Log Po/w (XLOGP3) : |
2.64 |
Log Po/w (WLOGP) : |
0.95 |
Log Po/w (MLOGP) : |
1.96 |
Log Po/w (SILICOS-IT) : |
1.6 |
Consensus Log Po/w : |
-1.62 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.2 |
Solubility : |
1.04 mg/ml ; 0.00626 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.13 |
Solubility : |
0.122 mg/ml ; 0.000735 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.67 |
Solubility : |
3.54 mg/ml ; 0.0213 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.03 |