4-Hydroxy-2,5-dimethylfuran-3(2H)-one

Introduction

CAS No. :	3658-77-3	MDL No. :	MFCD00010706
Formula :	C6H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INAXVXBDKKUCGI-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	19309
Synonyms :	4-Hydroxy-2,5-dimethyl-3(2H)furanone;HDMF	Chemical Name :	4-Hydroxy-2,5-dimethylfuran-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.22
TPSA :	46.53 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.56

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 :	11.1 mg/ml ; 0.0865 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	7.48 mg/ml ; 0.0583 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	38.9 mg/ml ; 0.303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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