N-butylpyridinium bromide

Introduction

CAS No. :	874-80-6	MDL No. :	MFCD00671496
Formula :	C9H14BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVBQNFMTEUEOCD-UHFFFAOYSA-M
M.W :	216.12	Pubchem ID :	2734238
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.38
TPSA :	3.88 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) :	-9.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.21
Log Po/w (XLOGP3) :	-2.69
Log Po/w (WLOGP) :	-1.22
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	-0.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.31
Solubility :	440.0 mg/ml ; 2.04 mol/l
Class :	Highly soluble
Log S (Ali) :	3.16
Solubility :	311000.0 mg/ml ; 1440.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.364 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:
Hazard Statements:	H302-H318	Packing Group:
GHS Pictogram:

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