N-(3-Fluoro-4-((6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopr

Introduction

CAS No. :	849217-64-7	MDL No. :	MFCD16038048
Formula :	C34H34F2N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXQHYVUVSFXTMY-UHFFFAOYSA-N
M.W :	632.65	Pubchem ID :	42642645
Synonyms :	XL880;GSK1363089;EXEL-2880;GSK089	Chemical Name :	N-(3-Fluoro-4-((6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.32
Num. rotatable bonds :	13
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	170.19
TPSA :	116.45 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.91
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	5.33
Consensus Log Po/w :	4.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.9
Solubility :	0.0008 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.34
Solubility :	0.000286 mg/ml ; 0.000000452 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.65
Solubility :	0.000000142 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.17

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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