79917-88-7 1,3-Dimethyl-1H-imidazol-3-ium chloride

Introduction

CAS No. :	79917-88-7	MDL No. :	MFCD08276366
Formula :	C5H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIJSFQFJZAEKHB-UHFFFAOYSA-M
M.W :	132.59	Pubchem ID :	11062432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.14
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.76
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	-3.15
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.55 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	25.8 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	69.9 mg/ml ; 0.527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

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

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