(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	119141-88-7	MDL No. :	MFCD09907604
Formula :	C17H19N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	345.42	Pubchem ID :	-
Synonyms :	(S)-Omeprazole;(-)-Omeprazole;(–)-Omeprazole	Chemical Name :	(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.7
TPSA :	96.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.105 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0447 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.47
Solubility :	0.000117 mg/ml ; 0.000000337 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P305+P351+P338+P310-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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