4-((6,7-Dimethoxyquinolin-4-yl)oxy)aniline

Introduction

CAS No. :	190728-25-7	MDL No. :	MFCD19685633
Formula :	C17H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXEQRXJATQUJSN-UHFFFAOYSA-N
M.W :	296.32	Pubchem ID :	11594543
Synonyms :		Chemical Name :	4-((6,7-Dimethoxyquinolin-4-yl)oxy)aniline

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.65
TPSA :	66.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.044 mg/ml ; 0.000148 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0269 mg/ml ; 0.0000908 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000423 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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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