Furan-2(5H)-one

Introduction

CAS No. :	497-23-4	MDL No. :	MFCD00005376
Formula :	C4H4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIHAEDVKXSOUAT-UHFFFAOYSA-N
M.W :	84.07	Pubchem ID :	10341
Synonyms :	γ-Crotonolactone	Chemical Name :	Furan-2(5H)-one

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.04
TPSA :	26.3 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.02
Solubility :	87.4 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.52
Solubility :	278.0 mg/ml ; 3.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	76.7 mg/ml ; 0.912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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