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

Introduction

CAS No. :	27538-10-9	MDL No. :	MFCD00191360
Formula :	C7H10O3	Boiling Point :	-
Linear Structure Formula :	C2H5CHCOCOHCCH3O	InChI Key :	-
M.W :	142.15	Pubchem ID :	-
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	5.43 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	2.34 mg/ml ; 0.0164 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 :	3.36

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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