3-(4-Bromophenyl)piperidin-2-one

Introduction

CAS No. :	769944-71-0	MDL No. :	MFCD17169922
Formula :	C11H12BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VFNRGZUNLYRMOP-UHFFFAOYSA-N
M.W :	254.12	Pubchem ID :	46840040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.14
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.181 mg/ml ; 0.000713 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.637 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0113 mg/ml ; 0.0000445 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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