1,3-Bis(4-chlorophenyl)-1H-imidazol-3-ium chloride

Introduction

CAS No. :	141556-46-9	MDL No. :	MFCD03788924
Formula :	C15H11Cl3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SANZEZUASUDVTC-UHFFFAOYSA-M
M.W :	325.62	Pubchem ID :	15936878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.31
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.98
Log Po/w (XLOGP3) :	5.52
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	4.29
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.83
Solubility :	0.000478 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00112 mg/ml ; 0.00000343 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000463 mg/ml ; 0.00000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine