3-Hydroxy-2-methyl-4-pyrone

Introduction

CAS No. :	118-71-8	MDL No. :	MFCD00006578
Formula :	C6H6O3	Boiling Point :	-
Linear Structure Formula :	OHC5H2OCH3O	InChI Key :	XPCTZQVDEJYUGT-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	8369
Synonyms :	Larixinic acid;Palatone;Veltol	Chemical Name :	3-Hydroxy-2-methyl-4-pyrone

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.97
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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	8.49 mg/ml ; 0.0673 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	24.9 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.48 mg/ml ; 0.0197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P405	UN#:	N/A
Hazard Statements:	H302-H315-H319-H341	Packing Group:	N/A
GHS Pictogram:

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