(T-4)-Bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-κO]-1H-benzimidazola

Introduction

CAS No. :	161973-10-0	MDL No. :	MFCD06798050
Formula :	C34H36MgN6O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	713.12	Pubchem ID :	-
Synonyms :	(S)-Omeprazole magnesium;NEXIUM;(–)-Omeprazole Magnesium;(-)-Omeprazole magnesium	Chemical Name :	(T-4)-Bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-κO]-1H-benzimidazolato-κN3]magnesium

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	185.34
TPSA :	170.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.54
Log Po/w (WLOGP) :	6.49
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	2.89

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.31
Solubility :	0.00000352 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.93
Solubility :	0.0000000844 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.4
Solubility :	0.0000000028 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.65

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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