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

Introduction

CAS No. :	790186-68-4	MDL No. :	MFCD32067894
Formula :	C23H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEEMRFWMAIVHQY-UHFFFAOYSA-N
M.W :	372.42	Pubchem ID :	44531022
Synonyms :	UNC10225170	Chemical Name :	6,7-Dimethoxy-N-(3-phenoxyphenyl)quinolin-4-amine

Physicochemical Properties

Num. heavy atoms :	28
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 :	110.79
TPSA :	52.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.000913 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.05
Solubility :	0.00033 mg/ml ; 0.000000887 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.73
Solubility :	0.0000007 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

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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