1-Hexyl-3-methylimidazolium chloride

Introduction

CAS No. :	171058-17-6	MDL No. :	MFCD03093289
Formula :	C10H19ClN2	Boiling Point :	-
Linear Structure Formula :	CH3C3H3N2C6H13Cl	InChI Key :	NKRASMXHSQKLHA-UHFFFAOYSA-M
M.W :	202.72	Pubchem ID :	2734163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.17
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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.06
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	1.6
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) :	-3.07
Solubility :	0.171 mg/ml ; 0.000844 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.174 mg/ml ; 0.000857 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.847 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P332+P313-P337+P313-P362+P364	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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