Esomeprazole Magnesium trihydrate

Introduction

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	Chemical Name :	Esomeprazole Magnesium trihydrate

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

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine