2-Oxa-6-azaspiro[3.4]octan-7-one

Introduction

CAS No. :	1207174-87-5	MDL No. :	MFCD14586414
Formula :	C6H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOEBLSZYSCOXCH-UHFFFAOYSA-N
M.W :	127.14	Pubchem ID :	53484295
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.47
TPSA :	38.33 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	-0.86
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.01
Solubility :	130.0 mg/ml ; 1.02 mol/l
Class :	Highly soluble
Log S (Ali) :	0.69
Solubility :	626.0 mg/ml ; 4.92 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	8.62 mg/ml ; 0.0678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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