Sodium 3,5-dioxotetrahydro-2H-pyran-4-ide

Introduction

CAS No. :	879127-67-0	MDL No. :	MFCD22416526
Formula :	C5H5NaO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZHSOBOQRRNIDJ-UHFFFAOYSA-N
M.W :	136.08	Pubchem ID :	56924550
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	25.01
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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-1.3
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	-0.2

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 :	45.5 mg/ml ; 0.334 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	103.0 mg/ml ; 0.759 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	25.4 mg/ml ; 0.187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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