2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	117976-89-3	MDL No. :	MFCD00868879
Formula :	C18H21N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YREYEVIYCVEVJK-UHFFFAOYSA-N
M.W :	359.44	Pubchem ID :	5029
Synonyms :	LY307640	Chemical Name :	2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.75
TPSA :	96.31 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.177 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0635 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.000045 mg/ml ; 0.000000125 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

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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