5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one

Introduction

CAS No. :	501-30-4	MDL No. :	MFCD00006580
Formula :	C6H6O4	Boiling Point :	-
Linear Structure Formula :	C5OH2(O)(OH)CH2OH	InChI Key :	BEJNERDRQOWKJM-UHFFFAOYSA-N
M.W :	142.11	Pubchem ID :	3840
Synonyms :	NSC 1942	Chemical Name :	5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.13
TPSA :	70.67 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	-1.69
Log Po/w (SILICOS-IT) :	0.74
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) :	-0.7
Solubility :	28.6 mg/ml ; 0.201 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	60.5 mg/ml ; 0.425 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	9.72 mg/ml ; 0.0684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P280-P305+P351+P338-P405	UN#:	N/A
Hazard Statements:	H302-H351	Packing Group:	N/A
GHS Pictogram:

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