4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride

Introduction

CAS No. :	69-44-3	MDL No. :	MFCD00078857
Formula :	C20H24Cl3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROEBJVHPINPMKL-UHFFFAOYSA-N
M.W :	428.78	Pubchem ID :	6246
Synonyms :	Amodiaquin dihydrochloride;Amodiaquine hydrochloride;Amodiaquine dihydrochloride	Chemical Name :	4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.34
TPSA :	48.39 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) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.78
Log Po/w (WLOGP) :	6.63
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	4.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.81
Solubility :	0.000066 mg/ml ; 0.000000154 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.6
Solubility :	0.0000107 mg/ml ; 0.0000000249 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.000011 mg/ml ; 0.0000000256 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.74

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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