2-((5-Chloroquinolin-8-yl)oxy)-N,N-diethylethanamine dihydrochloride

Introduction

CAS No. :	861038-72-4	MDL No. :	MFCD32667019
Formula :	C15H21Cl3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVRDPULCSHGKBD-UHFFFAOYSA-N
M.W :	351.70	Pubchem ID :	146013302
Synonyms :	A2764 (hydrochloride);A2764 dihydrochloride	Chemical Name :	2-((5-Chloroquinolin-8-yl)oxy)-N,N-diethylethanamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.11
TPSA :	25.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.58
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.49
Solubility :	0.00113 mg/ml ; 0.00000322 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.87
Solubility :	0.00047 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000577 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.44

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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