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[ CAS No. 217087-09-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 217087-09-7
Chemical Structure| 217087-09-7
Structure of 217087-09-7 * Storage: {[proInfo.prStorage]}
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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 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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