1,3-Dicyclohexyl-1H-imidazol-3-ium chloride

Introduction

CAS No. :	181422-72-0	MDL No. :	MFCD04973309
Formula :	C15H25ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UPJKDKOHHMKJAY-UHFFFAOYSA-M
M.W :	268.83	Pubchem ID :	10956542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.98
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.61
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0125 mg/ml ; 0.0000464 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0144 mg/ml ; 0.0000536 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.915 mg/ml ; 0.0034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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