1-Aminopyridinium Iodide

Introduction

CAS No. :	6295-87-0	MDL No. :	MFCD00051893
Formula :	C5H7IN2	Boiling Point :	-
Linear Structure Formula :	[H2NNC5H5]I	InChI Key :	NDRLPYIMWROJBG-UHFFFAOYSA-M
M.W :	222.03	Pubchem ID :	2733704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	42.93
TPSA :	29.9 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) :	-10.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.44
Log Po/w (XLOGP3) :	-3.55
Log Po/w (WLOGP) :	-3.3
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	-1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.46
Solubility :	648.0 mg/ml ; 2.92 mol/l
Class :	Highly soluble
Log S (Ali) :	3.5
Solubility :	710000.0 mg/ml ; 3200.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	38.9 mg/ml ; 0.175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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