Dihydro-2H-pyran-3(4H)-one

Introduction

CAS No. :	23462-75-1	MDL No. :	MFCD00182426
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URUUZIAJVSGYRC-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	90109
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.32
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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	35.2 mg/ml ; 0.351 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	80.8 mg/ml ; 0.807 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	15.2 mg/ml ; 0.152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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