4-Bromopyridin-2(1H)-one

Introduction

CAS No. :	36953-37-4	MDL No. :	MFCD11226860
Formula :	C5H4BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSLMGOKTIUIZLY-UHFFFAOYSA-N
M.W :	174.00	Pubchem ID :	817115
Synonyms :	4-Bromo-2-pyridone	Chemical Name :	4-Bromopyridin-2(1H)-one

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 :	34.76
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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.38 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	22.7 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.289 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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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