1-Ethyl-3-methylimidazolium Hydrogen Sulfate

Introduction

CAS No. :	412009-61-1	MDL No. :	MFCD06798195
Formula :	C6H12N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZKDSQCZNUUQIF-UHFFFAOYSA-M
M.W :	208.24	Pubchem ID :	16217215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.46
TPSA :	94.62 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) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.82
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	35.9 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	55.6 mg/ml ; 0.267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	41.0 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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