2H-Pyran-2,4,6(3H,5H)-trione

Introduction

CAS No. :	10521-08-1	MDL No. :	MFCD07783094
Formula :	C5H4O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UNBPFPUTIKOOOI-UHFFFAOYSA-N
M.W :	128.08	Pubchem ID :	12439073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.72
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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.27
Log Po/w (XLOGP3) :	-0.25
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	42.7 mg/ml ; 0.334 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	35.2 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	29.6 mg/ml ; 0.231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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