5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole

Introduction

CAS No. :	73590-85-9	MDL No. :	MFCD00869021
Formula :	C17H19N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XURCIPRUUASYLR-UHFFFAOYSA-N
M.W :	329.42	Pubchem ID :	155794
Synonyms :	Ufiprazole;​OMEP sulfide;Pyrmetazole;OMZ sulfide;OMP sulfide	Chemical Name :	5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.01
TPSA :	85.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.0184 mg/ml ; 0.0000559 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00333 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.0000876 mg/ml ; 0.000000266 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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