4-Methoxy-1H-pyrrol-2(5H)-one

Introduction

CAS No. :	69778-83-2	MDL No. :	MFCD00071564
Formula :	C5H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXKQBYYDTLOLHA-UHFFFAOYSA-N
M.W :	113.12	Pubchem ID :	574769
Synonyms :		Chemical Name :	4-Methoxy-1H-pyrrol-2(5H)-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.56
TPSA :	38.33 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	100.0 mg/ml ; 0.885 mol/l
Class :	Very soluble
Log S (Ali) :	0.34
Solubility :	247.0 mg/ml ; 2.18 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	20.1 mg/ml ; 0.178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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