N-(3-((2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl)oxy)phenyl)-4-(2-morph

Introduction

CAS No. :	2095432-71-4	MDL No. :	MFCD31536773
Formula :	C29H31ClN8O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYKVMFKKKLLDGL-UHFFFAOYSA-N
M.W :	607.06	Pubchem ID :	57398146
Synonyms :	GSK269962 hydrochloride;GSK269962B;GSK269962;GSK269962A hydrochloride	Chemical Name :	N-(3-((2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl)oxy)phenyl)-4-(2-morpholinoethoxy)benzamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.28
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	165.3
TPSA :	155.68 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00381 mg/ml ; 0.00000627 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.91
Solubility :	0.000742 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.38
Solubility :	0.00000253 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

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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