36443-80-8 1-Benzyl-3-methyl-1H-imidazol-3-ium chloride

Introduction

CAS No. :	36443-80-8	MDL No. :	MFCD07784451
Formula :	C11H13ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FCRZSGZCOGHOGF-UHFFFAOYSA-M
M.W :	208.69	Pubchem ID :	10560335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.63
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.28
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	-1.64
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.137 mg/ml ; 0.000655 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.886 mg/ml ; 0.00425 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.268 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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