1-Ethyl-3-methyl-1H-imidazol-3-ium chloride

Introduction

CAS No. :	65039-09-0	MDL No. :	MFCD00074843
Formula :	C6H11ClN2	Boiling Point :	-
Linear Structure Formula :	C3H3N2(C2H5)(CH3)Cl	InChI Key :	BMQZYMYBQZGEEY-UHFFFAOYSA-M
M.W :	146.62	Pubchem ID :	2734160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.95
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.0
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	-2.66
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	1.93 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	13.6 mg/ml ; 0.0926 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	28.9 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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