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

Introduction

CAS No. :	22916-47-8	MDL No. :	MFCD00216019
Formula :	C18H14Cl4N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYBLEWFAAKGYCD-UHFFFAOYSA-N
M.W :	416.13	Pubchem ID :	4189
Synonyms :	R18134	Chemical Name :	1-(2-((2,4-Dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	25
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 :	103.2
TPSA :	27.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	5.93
Log Po/w (WLOGP) :	5.98
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	5.88
Consensus Log Po/w :	5.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.26
Solubility :	0.000227 mg/ml ; 0.000000546 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.27
Solubility :	0.000222 mg/ml ; 0.000000534 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.41
Solubility :	0.0000016 mg/ml ; 0.0000000038 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-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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