98166-23-5 2H-Pyran-3(6H)-one

Introduction

CAS No. :	98166-23-5	MDL No. :	MFCD07186238
Formula :	C5H6O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YYRYKNXDWXDXSN-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	4672596
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.85
TPSA :	26.3 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	33.5 mg/ml ; 0.341 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	72.0 mg/ml ; 0.733 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	44.1 mg/ml ; 0.45 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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