Monopyridin-1-ium tribromide

Introduction

CAS No. :	39416-48-3	MDL No. :	MFCD00013223
Formula :	C5H6Br3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	319.82	Pubchem ID :	-
Synonyms :		Chemical Name :	Monopyridin-1-ium tribromide

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.91
TPSA :	14.14 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	-0.8
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00509 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.037 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	3.95 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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