1-Methyl-3-propyl-1H-imidazol-3-ium iodide

Introduction

CAS No. :	119171-18-5	MDL No. :	MFCD08276385
Formula :	C7H13IN2	Boiling Point :	-
Linear Structure Formula :	CH3(C3H3N2)(C3H7)I	InChI Key :	IVCMUVGRRDWTDK-UHFFFAOYSA-M
M.W :	252.10	Pubchem ID :	12971008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.92
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	-2.27
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.405 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	5.84 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	18.7 mg/ml ; 0.0743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.53

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:

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