1-(2-((4-Chlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole

Introduction

CAS No. :	27220-47-9	MDL No. :	MFCD00800993
Formula :	C18H15Cl3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEZWWPYKPKIXLL-UHFFFAOYSA-N
M.W :	381.68	Pubchem ID :	3198
Synonyms :	(±)-Econazol	Chemical Name :	1-(2-((4-Chlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.19
TPSA :	27.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	5.3
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.000809 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.000918 mg/ml ; 0.0000024 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.83
Solubility :	0.00000568 mg/ml ; 0.0000000149 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

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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