1,3-Dimesityl-4,5-dihydro-1H-imidazol-3-ium chloride

Introduction

CAS No. :	173035-10-4	MDL No. :	MFCD04973305
Formula :	C21H27ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	342.91	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.04
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.95
Log Po/w (XLOGP3) :	5.54
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	5.18
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.000693 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.43
Solubility :	0.00127 mg/ml ; 0.0000037 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000213 mg/ml ; 0.0000000621 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

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

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