1,3-Diazaspiro[4.4]nonane-2,4-dione

Introduction

CAS No. :	699-51-4	MDL No. :	MFCD00022403
Formula :	C7H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	C3NH(CH2)4O2NH	InChI Key :	JTTFXYHJDZZDQK-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	94745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.8
TPSA :	58.2 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	24.3 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	25.4 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.27 mg/ml ; 0.0212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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