3-Bromopiperidin-2-one

Introduction

CAS No. :	34433-86-8	MDL No. :	MFCD09834399
Formula :	C5H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJFHQJDFNSXAOC-UHFFFAOYSA-N
M.W :	178.03	Pubchem ID :	118171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.82
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	5.9 mg/ml ; 0.0332 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	16.1 mg/ml ; 0.0903 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.65 mg/ml ; 0.0149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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