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

Introduction

CAS No. :	61363-56-2	MDL No. :	MFCD09032525
Formula :	C5H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMIQVIXGQSMHKF-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	325287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.52
TPSA :	43.37 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	-1.3
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	52.2 mg/ml ; 0.458 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	86.6 mg/ml ; 0.759 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	21.3 mg/ml ; 0.187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P332+P313-P501	UN#:	1759
Hazard Statements:	H302-H316-H318-H412	Packing Group:	Ⅲ
GHS Pictogram:

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