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

Introduction

CAS No. :	29943-42-8	MDL No. :	MFCD00006581
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	O(CH2CH2)2CO	InChI Key :	JMJRYTGVHCAYCT-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	121599
Synonyms :		Chemical Name :	Dihydro-2H-pyran-4(3H)-one

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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	68.5 mg/ml ; 0.685 mol/l
Class :	Very soluble
Log S (Ali) :	0.38
Solubility :	243.0 mg/ml ; 2.42 mol/l
Class :	Highly 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 :	1.33

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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