1-Ethyl-3-methylimidazolium iodide

Introduction

CAS No. :	35935-34-3	MDL No. :	MFCD03701101
Formula :	C6H11IN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKQCDTXBZKMPBB-UHFFFAOYSA-M
M.W :	238.07	Pubchem ID :	11075478
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 :	48.11
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.93
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	-2.66
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.788 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (Ali) :	-1.09
Solubility :	19.6 mg/ml ; 0.0822 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	46.8 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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