Ethyl 2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylate

Introduction

CAS No. :	55750-49-7	MDL No. :	MFCD16619570
Formula :	C7H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUXSQROIUORWRI-UHFFFAOYSA-N
M.W :	169.13	Pubchem ID :	319934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.06
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	33.0 mg/ml ; 0.195 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	20.4 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	131.0 mg/ml ; 0.776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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