1-Azaspiro[4.5]decane-2,8-dione

Introduction

CAS No. :	749861-03-8	MDL No. :	MFCD14706827
Formula :	C9H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YYOZWKYDAIYBRI-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	11412594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.3
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	36.4 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	114.0 mg/ml ; 0.679 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.08 mg/ml ; 0.00649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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