1,2-Dimethyl-3-propyl-1H-imidazol-3-ium iodide

Introduction

CAS No. :	218151-78-1	MDL No. :	MFCD15072160
Formula :	C8H15IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ISHFYECQSXFODS-UHFFFAOYSA-M
M.W :	266.12	Pubchem ID :	11459786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.89
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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.36
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	-1.96
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.212 mg/ml ; 0.000796 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	2.37 mg/ml ; 0.00891 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	7.84 mg/ml ; 0.0294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.68

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

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