5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-imidazo[4,5-b]pyridine, sodium

Introduction

CAS No. :	335299-59-7	MDL No. :
Formula :	C16H18N4NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQTLYVVABYKLLQ-UHFFFAOYSA-N
M.W :	369.39	Pubchem ID :	67268475
Synonyms :		Chemical Name :	5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-imidazo[4,5-b]pyridine, sodium salt

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.49
TPSA :	109.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.78
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.161 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.077 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000294 mg/ml ; 0.000000796 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

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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