Alternatived Products of [ 51186-58-4 ]
Product Details of [ 51186-58-4 ]
CAS No. : | 51186-58-4 |
MDL No. : | MFCD00038255 |
Formula : |
C16H21NO6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | SOHLZANWVLCPHK-GFCCVEGCSA-N |
M.W : |
323.34
|
Pubchem ID : | 6994663 |
Synonyms : |
|
Calculated chemistry of [ 51186-58-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
23 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.44 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
82.24 |
TPSA : |
101.93 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.94 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.11 |
Log Po/w (XLOGP3) : |
1.88 |
Log Po/w (WLOGP) : |
1.95 |
Log Po/w (MLOGP) : |
1.59 |
Log Po/w (SILICOS-IT) : |
1.58 |
Consensus Log Po/w : |
1.82 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-2.56 |
Solubility : |
0.886 mg/ml ; 0.00274 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.64 |
Solubility : |
0.0736 mg/ml ; 0.000228 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.25 |
Solubility : |
0.183 mg/ml ; 0.000566 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.32 |