4-Iodo-1-methylpyridin-2(1H)-one

Introduction

CAS No. :	889865-47-8	MDL No. :	MFCD15474993
Formula :	C6H6INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZJCNADFGXFEHX-UHFFFAOYSA-N
M.W :	235.02	Pubchem ID :	53408009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.68
TPSA :	22.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.62 mg/ml ; 0.00688 mol/l
Class :	Soluble
Log S (Ali) :	-0.63
Solubility :	55.7 mg/ml ; 0.237 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.832 mg/ml ; 0.00354 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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