N4-(6-Chloro-2-methoxyacridin-9-yl)-N1,N1-diethylpentane-1,4-diamine dihydrochloride

Introduction

CAS No. :	69-05-6	MDL No. :	MFCD00012659
Formula :	C23H32Cl3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDKVBVICMUEIKS-UHFFFAOYSA-N
M.W :	472.88	Pubchem ID :	6239
Synonyms :	Mepacrine dihydrochloride;SN-390 dihydrochloride;Quinacrine 2HCl	Chemical Name :	N4-(6-Chloro-2-methoxyacridin-9-yl)-N1,N1-diethylpentane-1,4-diamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.43
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	135.34
TPSA :	37.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.63
Log Po/w (WLOGP) :	7.39
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	5.52
Consensus Log Po/w :	4.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.33
Solubility :	0.0000221 mg/ml ; 0.0000000468 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.25
Solubility :	0.00000263 mg/ml ; 0.0000000056 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.66
Solubility :	0.00000103 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.34

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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