1-(2-Ethoxy-2-oxoethyl)pyridin-1-ium bromide

Introduction

CAS No. :	17282-40-5	MDL No. :	MFCD00463694
Formula :	C9H12BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXBOIFNOMWXDFC-UHFFFAOYSA-M
M.W :	246.10	Pubchem ID :	87028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.67
TPSA :	30.18 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.71
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	-2.46
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.298 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.6 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	2.04 mg/ml ; 0.0083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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