6,7-Dimethoxy-N-(3-phenoxyphenyl)quinolin-4-amine hydrochloride

Introduction

CAS No. :	179246-08-3	MDL No. :	N/A
Formula :	C23H21ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUBMXFSNRBUGQI-UHFFFAOYSA-N
M.W :	408.88	Pubchem ID :	44531021
Synonyms :	UNC10225170 hydrochloride;GW284543 hydrochloride	Chemical Name :	6,7-Dimethoxy-N-(3-phenoxyphenyl)quinolin-4-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.09
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.75
TPSA :	52.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.0
Log Po/w (WLOGP) :	6.59
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.32
Solubility :	0.000196 mg/ml ; 0.000000478 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.88
Solubility :	0.0000536 mg/ml ; 0.000000131 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.73
Solubility :	0.000000768 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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