1-(4-Bromophenyl)pyridin-2(1H)-one

Introduction

CAS No. :	1845694-31-6	MDL No. :	MFCD30726957
Formula :	C11H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGVIXGUOBJCSMK-UHFFFAOYSA-N
M.W :	250.09	Pubchem ID :	134128560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.74
TPSA :	22.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0597 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.442 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00826 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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