5-Ethyl-3-hydroxy-4-methylfuran-2(5H)-one

Introduction

CAS No. :	698-10-2	MDL No. :	MFCD00036673
Formula :	C7H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IUFQZPBIRYFPFD-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	61199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.03
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.28 mg/ml ; 0.0582 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	4.67 mg/ml ; 0.0329 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	16.4 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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

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