Alternatived Products of [ 217087-09-7 ]
Product Details of [ 217087-09-7 ]
CAS No. : | 217087-09-7 |
MDL No. : | MFCD07698573 |
Formula : |
C34H42MgN6O9S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VEVZQDGATGBLIC-UHFFFAOYSA-N |
M.W : |
767.17
|
Pubchem ID : | 130565 |
Synonyms : |
(S)-Omeprazole magnesium trihydrate;(-)-Omeprazole magnesium trihydrate
|
Calculated chemistry of [ 217087-09-7 ]
Physicochemical Properties
Num. heavy atoms : |
52 |
Num. arom. heavy atoms : |
30 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
15.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
194.48 |
TPSA : |
214.51 Ų |
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) : |
-8.86 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-50.09 |
Log Po/w (XLOGP3) : |
2.98 |
Log Po/w (WLOGP) : |
6.29 |
Log Po/w (MLOGP) : |
-1.34 |
Log Po/w (SILICOS-IT) : |
3.16 |
Consensus Log Po/w : |
-7.8 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
2.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-6.24 |
Solubility : |
0.000441 mg/ml ; 0.000000574 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.15 |
Solubility : |
0.0000545 mg/ml ; 0.0000000711 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-6.47 |
Solubility : |
0.000259 mg/ml ; 0.000000337 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.88 |
Safety of [ 217087-09-7 ]