128-53-0 1-Ethyl-1H-pyrrole-2,5-dione

Introduction

CAS No. :	128-53-0	MDL No. :	MFCD00005509
Formula :	C6H7NO2	Boiling Point :	-
Linear Structure Formula :	CH3CH2NC4H2O2	InChI Key :	HDFGOPSGAURCEO-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	4362
Synonyms :	NEM;NSC 7638	Chemical Name :	1-Ethyl-1H-pyrrole-2,5-dione

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.58
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	9.42 mg/ml ; 0.0753 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	6.56 mg/ml ; 0.0524 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	51.7 mg/ml ; 0.413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P264-P270-P272-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P361+P364-P405-P501	UN#:	2928
Hazard Statements:	H300-H311-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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