6-Hydroxy-2H-pyran-3(6H)-one

Introduction

CAS No. :	35436-57-8	MDL No. :	MFCD02181121
Formula :	C5H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOABLGZTHBBHPW-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	10855419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.01
TPSA :	46.53 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	69.8 mg/ml ; 0.612 mol/l
Class :	Very soluble
Log S (Ali) :	0.02
Solubility :	120.0 mg/ml ; 1.05 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.43
Solubility :	309.0 mg/ml ; 2.71 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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