3-Methyldihydrofuran-2(3H)-one

Introduction

CAS No. :	1679-47-6	MDL No. :	MFCD00005396
Formula :	C5H8O2	Boiling Point :	No data available
Linear Structure Formula :	CH2CH2CH(CH3)COO	InChI Key :	QGLBZNZGBLRJGS-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	98323
Synonyms :		Chemical Name :	3-Methyldihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.32
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	11.7 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	13.1 mg/ml ; 0.131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	20.2 mg/ml ; 0.201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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