2,5-Dimethylfuran-3(2H)-one

Introduction

CAS No. :	14400-67-0	MDL No. :	MFCD00052571
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASOSVCXGWPDUGN-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	85730
Synonyms :		Chemical Name :	2,5-Dimethylfuran-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.65
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	9.81 mg/ml ; 0.0875 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	12.2 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	15.7 mg/ml ; 0.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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