1-Allyl-3-methyl-3-imidazolium chloride

Introduction

CAS No. :	65039-10-3	MDL No. :	MFCD07784450
Formula :	C7H11ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QVRCRKLLQYOIKY-UHFFFAOYSA-M
M.W :	158.63	Pubchem ID :	11321106
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.28
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.7
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	-2.5
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.19 mg/ml ; 0.00748 mol/l
Class :	Soluble
Log S (Ali) :	-1.49
Solubility :	5.13 mg/ml ; 0.0324 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	26.3 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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

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