1-Butyl-3-methylimidazolium iodide

Introduction

CAS No. :	65039-05-6	MDL No. :	MFCD08276307
Formula :	C8H15IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XREPTGNZZKNFQZ-UHFFFAOYSA-M
M.W :	266.12	Pubchem ID :	11448496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.73
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.51
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	-1.88
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.261 mg/ml ; 0.000982 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	2.61 mg/ml ; 0.0098 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	7.53 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.62

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