2-(4-Aminophenoxy)-N,N,N-trimethylethanaminium bromide hydrobromide

Introduction

CAS No. :	1076196-38-7	MDL No. :	MFCD22580414
Formula :	C11H20Br2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXNWYQOYBCUWKU-UHFFFAOYSA-M
M.W :	356.10	Pubchem ID :	91759518
Synonyms :		Chemical Name :	2-(4-Aminophenoxy)-N,N,N-trimethylethanaminium bromide hydrobromide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.91
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	-1.36
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0481 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.191 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0553 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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