1-(((5-(4-Chlorophenyl)furan-2-yl)methylene)amino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-

Introduction

CAS No. :	149888-94-8	MDL No. :	MFCD00918091
Formula :	C23H30Cl3N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	530.88	Pubchem ID :	-
Synonyms :	NE-10064 dihydrochloride;Azimilide (hydrochloride);NE 10064;Azimilide dihydrochloride	Chemical Name :	1-(((5-(4-Chlorophenyl)furan-2-yl)methylene)amino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione dihydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	153.22
TPSA :	72.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000711 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.07
Solubility :	0.000455 mg/ml ; 0.000000857 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.77
Solubility :	0.000895 mg/ml ; 0.00000169 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.34

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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