4-(4-(6-Methoxynaphthalen-2-yl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-5-yl)pyridine

Introduction

CAS No. :	948557-43-5	MDL No. :	MFCD18384977
Formula :	C26H21N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SINQIEAULQKUPD-UHFFFAOYSA-N
M.W :	439.53	Pubchem ID :	23625762
Synonyms :	Tunica Interna Endothelial Cell Kinase 2 Inhibitor;Tie2 Kinase Inhibitor;Compound 5;Tie2 kinase inhibitor 5;Tie2 inhibitor 5;Tie2-IN-5	Chemical Name :	4-(4-(6-Methoxynaphthalen-2-yl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-5-yl)pyridine

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.1
TPSA :	87.08 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	6.57
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	4.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.58
Solubility :	0.00115 mg/ml ; 0.00000262 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000603 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.51
Solubility :	0.0000000136 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.59

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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