2-Ethyl-3-hydroxy-4H-pyran-4-one

Introduction

CAS No. :	4940-11-8	MDL No. :	MFCD00059795
Formula :	C7H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIKYNHJUKRTCJL-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	21059
Synonyms :	2-Ethyl-3-hydroxy-4H-pyran-4-one	Chemical Name :	2-Ethyl-3-hydroxy-4H-pyran-4-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.77
TPSA :	50.44 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.6 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	7.63 mg/ml ; 0.0544 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.05 mg/ml ; 0.0075 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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