2-Oxaspiro[3.3]heptan-6-one

Introduction

CAS No. :	1339892-66-8	MDL No. :	MFCD22415239
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWNCVDJOXJTJPB-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	67452149
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 :	27.75
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	75.8 mg/ml ; 0.676 mol/l
Class :	Very soluble
Log S (Ali) :	0.5
Solubility :	353.0 mg/ml ; 3.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	8.95 mg/ml ; 0.0798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P312-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3265
Hazard Statements:	H227-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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