61755-34-8 1-(2’-hydroxylethyl)-3-methylimidazolium chloride

Introduction

CAS No. :	61755-34-8	MDL No. :	MFCD12761437
Formula :	C6H11ClN2O	Boiling Point :	-
Linear Structure Formula :	[C3N2H3(C2H4OH)(CH3)]Cl	InChI Key :	QVRFXIWAQRNWEX-UHFFFAOYSA-M
M.W :	162.62	Pubchem ID :	11499271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.11
TPSA :	29.04 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.42
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	-3.69
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	10.1 mg/ml ; 0.0622 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	71.3 mg/ml ; 0.438 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	110.0 mg/ml ; 0.678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	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