2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid

Introduction

CAS No. :	25021-08-3	MDL No. :	MFCD00457254
Formula :	C6H5NO4	Boiling Point :	-
Linear Structure Formula :	C2H2(CO)2NCH2CO2H	InChI Key :	GBKPNGVKZQBPCZ-UHFFFAOYSA-N
M.W :	155.11	Pubchem ID :	319935
Synonyms :		Chemical Name :	2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.35
TPSA :	74.68 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	-1.38
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	40.7 mg/ml ; 0.262 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	16.5 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.6
Solubility :	619.0 mg/ml ; 3.99 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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