1-(2-Bromoethyl)pyrrolidine-2,5-dione

Introduction

CAS No. :	55943-72-1	MDL No. :	MFCD09807578
Formula :	C6H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AXYDHHRUFSOIAB-UHFFFAOYSA-N
M.W :	206.04	Pubchem ID :	13561395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.92
TPSA :	37.38 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	24.3 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	118.0 mg/ml ; 0.572 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.49 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H302-H315-H317-H335	Packing Group:
GHS Pictogram:

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