4-Hydroxy-5-methylfuran-3(2H)-one

Introduction

CAS No. :	19322-27-1	MDL No. :	MFCD02752619
Formula :	C5H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLVYTANECMRFGX-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	4564493
Synonyms :	Chicory furaneol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.42
TPSA :	46.53 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-1.3
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.27

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 :	21.6 mg/ml ; 0.189 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	17.3 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	51.7 mg/ml ; 0.453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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