4-Bromo-5-methylpyridin-2(1H)-one

Introduction

CAS No. :	1227578-85-9	MDL No. :	MFCD16610029
Formula :	C6H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDZAXCAFAWNUAN-UHFFFAOYSA-N
M.W :	188.02	Pubchem ID :	66520537
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.93
TPSA :	33.12 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.384 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.16 mg/ml ; 0.00619 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.383 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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