92507-97-6 1-ethyl-2,3-dimethylimidazolium chloride

Introduction

CAS No. :	92507-97-6	MDL No. :	MFCD03093290
Formula :	C7H13ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUJYCYLTUXYHQU-UHFFFAOYSA-M
M.W :	160.64	Pubchem ID :	2734165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.91
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.13
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	-2.36
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	-0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.06 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (Ali) :	-1.45
Solubility :	5.72 mg/ml ; 0.0356 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	12.4 mg/ml ; 0.0774 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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