Oxetan-3-one

Introduction

CAS No. :	6704-31-0	MDL No. :	MFCD09263255
Formula :	C3H4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROADCYAOHVSOLQ-UHFFFAOYSA-N
M.W :	72.06	Pubchem ID :	15024254
Synonyms :	Oxetan-3-one	Chemical Name :	Oxetan-3-one

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	15.71
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-1.17
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	55.1 mg/ml ; 0.764 mol/l
Class :	Very soluble
Log S (Ali) :	0.18
Solubility :	108.0 mg/ml ; 1.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	45.5 mg/ml ; 0.631 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P272-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P333+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H226-H302-H315-H317-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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