2-(4-Acetamidophenoxy)-N,N,N-trimethylethanaminium bromide

Introduction

CAS No. :	855945-03-8	MDL No. :	MFCD01674522
Formula :	C13H21BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILIOGBREUGCWHZ-UHFFFAOYSA-N
M.W :	317.22	Pubchem ID :	16206335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.78
TPSA :	38.33 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.72
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	-1.46
Log Po/w (MLOGP) :	-1.76
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	-0.87

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 :	0.271 mg/ml ; 0.000854 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.662 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00876 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.82

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

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