1-Azabicyclo[2.2.2]octan-3-yl acetate

Introduction

CAS No. :	827-61-2	MDL No. :	MFCD00468105
Formula :	C9H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRJPSSPFHGNBMG-UHFFFAOYSA-N
M.W :	169.22	Pubchem ID :	1979
Synonyms :	Quinuclidin-3-yl acetate	Chemical Name :	1-Azabicyclo[2.2.2]octan-3-yl acetate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.24
TPSA :	29.54 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	10.1 mg/ml ; 0.0598 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	19.5 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	29.1 mg/ml ; 0.172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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

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