3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione

Introduction

CAS No. :	520-45-6	MDL No. :	MFCD00066709
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGRHXDWITVMQBC-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	122903
Synonyms :	Biocide 470F;Methylacetopyronone;NSC 139150	Chemical Name :	3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.67
TPSA :	60.44 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	17.6 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	13.7 mg/ml ; 0.0812 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	15.9 mg/ml ; 0.0948 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.52

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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