541-59-3 1H-Pyrrole-2,5-dione

Introduction

CAS No. :	541-59-3	MDL No. :	MFCD00005494
Formula :	C4H3NO2	Boiling Point :	-
Linear Structure Formula :	HN(CO)2C2H2	InChI Key :	PEEHTFAAVSWFBL-UHFFFAOYSA-N
M.W :	97.07	Pubchem ID :	10935
Synonyms :		Chemical Name :	1H-Pyrrole-2,5-dione

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.87
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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	-1.18
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.34
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) :	-0.26
Solubility :	53.4 mg/ml ; 0.551 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	58.5 mg/ml ; 0.603 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	52.6 mg/ml ; 0.542 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P272-P260-P270-P264-P280-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2923
Hazard Statements:	H301-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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