1-Butyl-3-methylpyridin-1-ium bromide

Introduction

CAS No. :	26576-85-2	MDL No. :	MFCD01632121
Formula :	C10H16BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GNPWBXOERPGDFI-UHFFFAOYSA-M
M.W :	230.14	Pubchem ID :	12248306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.35
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.66
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0523 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.125 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.155 mg/ml ; 0.000671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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