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

Introduction

CAS No. :	55750-48-6	MDL No. :	MFCD00042755
Formula :	C6H5NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LLAZQXZGAVBLRX-UHFFFAOYSA-N
M.W :	155.11	Pubchem ID :	580610
Synonyms :

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 :	0.0
Molar Refractivity :	37.25
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	53.6 mg/ml ; 0.345 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	44.1 mg/ml ; 0.284 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.3
Solubility :	312.0 mg/ml ; 2.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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