N-(5-((6,7-Dimethoxyquinolin-4-yl)oxy)pyridin-2-yl)-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinolin

Introduction

CAS No. :	1646839-59-9	MDL No. :	MFCD32689448
Formula :	C32H26N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHMMKPWGWNYYFE-UHFFFAOYSA-N
M.W :	562.57	Pubchem ID :	90645873
Synonyms :	ONO-7475	Chemical Name :	N-(5-((6,7-Dimethoxyquinolin-4-yl)oxy)pyridin-2-yl)-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.16
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	156.7
TPSA :	121.64 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.7
Solubility :	0.00112 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.07
Solubility :	0.000479 mg/ml ; 0.000000852 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.33
Solubility :	0.0000000264 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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