1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)quinuclidin-1-ium bromide

Introduction

CAS No. :	869113-09-7	MDL No. :	MFCD27976798
Formula :	C29H34BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PEJHHXHHNGORMP-UHFFFAOYSA-M
M.W :	508.49	Pubchem ID :	11519069
Synonyms :	GSK573719A;Umeclidinium (bromide);GSK-573719, GSK573719, GSK 573719, GSK-573719A, GSK573719A, GSK 573719A, Incruse Ellipta, Umeclidinium bromide;GSK573719	Chemical Name :	1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)quinuclidin-1-ium bromide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	142.89
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.38
Log Po/w (XLOGP3) :	5.66
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	5.63
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.43
Solubility :	0.000187 mg/ml ; 0.000000368 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.04
Solubility :	0.00046 mg/ml ; 0.000000905 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.74
Solubility :	0.000000093 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.84

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

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