2-Azaspiro[4.5]decan-3-one

Introduction

CAS No. :	64744-50-9	MDL No. :	MFCD00177938
Formula :	C9H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAWPQJDOQPSNIQ-UHFFFAOYSA-N
M.W :	153.22	Pubchem ID :	47457
Synonyms :		Chemical Name :	2-Azaspiro[4.5]decan-3-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.81
TPSA :	29.1 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.9 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.07 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.786 mg/ml ; 0.00513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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