Tetrahydro-2H-pyran-2-one

Introduction

CAS No. :	542-28-9	MDL No. :	MFCD00006645
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	(CH2)4C(O)O	InChI Key :	OZJPLYNZGCXSJM-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	10953
Synonyms :	δ-Valerolactone;5-Valerolactone;oxan-2-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 :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	57.6 mg/ml ; 0.575 mol/l
Class :	Very soluble
Log S (Ali) :	0.26
Solubility :	182.0 mg/ml ; 1.82 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 :	1.07

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P332+P313-P362+P364-P370+P378-P403+P235-P501	UN#:	3082
Hazard Statements:	H227-H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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