1-Hydroxypyrrolidine-2,5-dione

Introduction

CAS No. :	6066-82-6	MDL No. :	MFCD00005516
Formula :	C4H5NO3	Boiling Point :	-
Linear Structure Formula :	C4H4(O)2N(OH)	InChI Key :	NQTADLQHYWFPDB-UHFFFAOYSA-N
M.W :	115.09	Pubchem ID :	80170
Synonyms :		Chemical Name :	1-Hydroxypyrrolidine-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 :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.17
TPSA :	57.61 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) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	-1.44
Log Po/w (WLOGP) :	-0.86
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-0.31
Consensus Log Po/w :	-0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.35
Solubility :	260.0 mg/ml ; 2.26 mol/l
Class :	Highly soluble
Log S (Ali) :	0.73
Solubility :	623.0 mg/ml ; 5.41 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.53
Solubility :	388.0 mg/ml ; 3.37 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P261-P280-P271-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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