Pyrrolidine-2,5-dione

Introduction

CAS No. :	123-56-8	MDL No. :	MFCD00005495
Formula :	C4H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZNICNPSHKQLFF-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	11439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.34
TPSA :	46.17 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	-1.04
Log Po/w (WLOGP) :	-0.96
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.2
Solubility :	157.0 mg/ml ; 1.59 mol/l
Class :	Highly soluble
Log S (Ali) :	0.56
Solubility :	358.0 mg/ml ; 3.62 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	18.1 mg/ml ; 0.183 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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