7-Oxabicyclo[4.1.0]heptan-2-one

Introduction

CAS No. :	6705-49-3	MDL No. :	MFCD00192371
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	(CH2)3CHCHOCO	InChI Key :	QKOHEJBTNOEACF-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	100030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.01
TPSA :	29.6 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	23.8 mg/ml ; 0.212 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	44.5 mg/ml ; 0.397 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	25.2 mg/ml ; 0.225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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