1-Ethyl-3-methyl-1H-imidazol-3-ium 4-methylbenzenesulfonate

Introduction

CAS No. :	328090-25-1	MDL No. :	MFCD03788929
Formula :	C13H18N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXMUPILCYSJMLQ-UHFFFAOYSA-M
M.W :	282.36	Pubchem ID :	10636633
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.51
TPSA :	74.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.98
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.428 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.633 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	55.6 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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