1-Benzyl-3-((dimethylcarbamoyl)oxy)pyridin-1-ium bromide

Introduction

CAS No. :	587-46-2	MDL No. :	MFCD00867184
Formula :	C15H17BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIUNVJGEMXODJX-UHFFFAOYSA-M
M.W :	337.21	Pubchem ID :	11481
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.04
TPSA :	33.42 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.66
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.025 mg/ml ; 0.0000741 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.0692 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0397 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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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