4-Iodopyridin-2(1H)-one

Introduction

CAS No. :	858839-90-4	MDL No. :	MFCD09702419
Formula :	C5H4INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POHJRJNCZQENQG-UHFFFAOYSA-N
M.W :	221.00	Pubchem ID :	20582535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.78
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	2.09 mg/ml ; 0.00947 mol/l
Class :	Soluble
Log S (Ali) :	-0.67
Solubility :	47.6 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.285 mg/ml ; 0.00129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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