1-Methylpyridin-1-ium iodide

Introduction

CAS No. :	930-73-4	MDL No. :	MFCD00160400
Formula :	C6H8IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLNJFEXZDGURGZ-UHFFFAOYSA-M
M.W :	221.04	Pubchem ID :	13596
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.05
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) :	-9.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.54
Log Po/w (XLOGP3) :	-3.3
Log Po/w (WLOGP) :	-2.48
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	-0.95

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 :	455.0 mg/ml ; 2.06 mol/l
Class :	Highly soluble
Log S (Ali) :	3.79
Solubility :	1370000.0 mg/ml ; 6190.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	6.99 mg/ml ; 0.0316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

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

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