2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1H-benzimidazole

Introduction

CAS No. :	117977-21-6	MDL No. :	MFCD08063845
Formula :	C18H21N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSXAHDOWMOSVAP-UHFFFAOYSA-N
M.W :	343.44	Pubchem ID :	9949996
Synonyms :	Rabeprazole Related Compound E;Rabeprazole thioether;Rabeprazole impurity E	Chemical Name :	2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1H-benzimidazole

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.06
TPSA :	85.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0337 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00533 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000339 mg/ml ; 0.0000000986 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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

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