1-Ethyl-3-methylimidazolium ethylsulfate

Introduction

CAS No. :	342573-75-5	MDL No. :	MFCD06798189
Formula :	C8H16N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRFOKYHDLYBVAL-UHFFFAOYSA-M
M.W :	236.29	Pubchem ID :	12095229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.59
TPSA :	83.62 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.76
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	10.9 mg/ml ; 0.0463 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	12.5 mg/ml ; 0.053 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	46.5 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P201-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P313	UN#:	2922
Hazard Statements:	H302-H311-H314-H340-H350	Packing Group:	Ⅲ
GHS Pictogram:

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