2-((2-Ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-8-methylimidazo[1,2-a]pyridi

Introduction

CAS No. :	1628260-79-6	MDL No. :	MFCD31544330
Formula :	C30H33FN8O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REQQVBGILUTQNN-UHFFFAOYSA-N
M.W :	588.70	Pubchem ID :	90420193
Synonyms :	GLPG1690	Chemical Name :	2-((2-Ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.4
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	171.7
TPSA :	132.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.53
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.32
Solubility :	0.000282 mg/ml ; 0.000000479 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.28
Solubility :	0.0000307 mg/ml ; 0.0000000521 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.49
Solubility :	0.000189 mg/ml ; 0.000000321 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.0

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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