1-Ethyl-3-methylimidazolium Methanesulfonate

Introduction

CAS No. :	145022-45-3	MDL No. :	MFCD06798171
Formula :	C7H14N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXLWEDFOKSJYBD-UHFFFAOYSA-M
M.W :	206.26	Pubchem ID :	16211849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.7
TPSA :	74.39 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.21
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	18.0 mg/ml ; 0.087 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	45.5 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	40.6 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P280	UN#:	N/A
Hazard Statements:	H317-H412	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine