N-(5-(4-(3,3-Dimethylazetidine-1-carbonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecar

Introduction

CAS No. :	1206163-45-2	MDL No. :	MFCD26960569
Formula :	C22H23N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPYACSQFXVMWNO-UHFFFAOYSA-N
M.W :	389.45	Pubchem ID :	44603362
Synonyms :	GLPG-0778;GSK-2586184;G154578;GSK2586184A	Chemical Name :	N-(5-(4-(3,3-Dimethylazetidine-1-carbonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.1
TPSA :	79.6 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0385 mg/ml ; 0.0000988 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.029 mg/ml ; 0.0000744 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.000894 mg/ml ; 0.0000023 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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