2,5-Dioxopyrrolidin-1-yl 2-bromoacetate

Introduction

CAS No. :	42014-51-7	MDL No. :	MFCD00058571
Formula :	C6H6BrNO4	Boiling Point :	-
Linear Structure Formula :	BrCH2CO2NO2C4H4	InChI Key :	NKUZQMZWTZAPSN-UHFFFAOYSA-N
M.W :	236.02	Pubchem ID :	3565210
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl 2-bromoacetate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.21
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	18.0 mg/ml ; 0.0762 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	29.1 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	20.7 mg/ml ; 0.0877 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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