5-Methylfuran-3(2H)-one

Introduction

CAS No. :	3511-32-8	MDL No. :	MFCD15143719
Formula :	C5H6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFZCBMOGIYUCLI-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	12711594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.85
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	18.7 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	27.7 mg/ml ; 0.282 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	20.8 mg/ml ; 0.212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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