360067-61-4 1,3-Dicyclohexyl-4,5-dihydro-1H-imidazol-3-ium chloride

Introduction

CAS No. :	360067-61-4	MDL No. :	MFCD30478504
Formula :	C15H27ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LHQYFSFMWRNVGD-UHFFFAOYSA-M
M.W :	270.84	Pubchem ID :	66589419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.61
TPSA :	6.25 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.07
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	-0.75
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0549 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0896 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.488 mg/ml ; 0.0018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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