1-Bromopyrrolidine-2,5-dione

Introduction

CAS No. :	128-08-5	MDL No. :	MFCD00005510
Formula :	C4H4BrNO2	Boiling Point :	-
Linear Structure Formula :	C4H4BrN(O)2	InChI Key :	PCLIMKBDDGJMGD-UHFFFAOYSA-N
M.W :	177.98	Pubchem ID :	67184
Synonyms :		Chemical Name :	1-Bromopyrrolidine-2,5-dione

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.31
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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	22.4 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	97.0 mg/ml ; 0.545 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	19.8 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Danger	Class:	8,5.1
Precautionary Statements:	P201-P202-P210-P220-P221-P234-P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P308+P313-P333+P313-P337+P313-P370+P378-P390-P391-P405-P406-P501	UN#:	3084
Hazard Statements:	H272-H290-H315-H317-H319-H341-H400	Packing Group:	Ⅱ
GHS Pictogram:

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