2,7-Diazaspiro[4.5]decan-3-one

Introduction

CAS No. :	1158750-89-0	MDL No. :	MFCD12406549
Formula :	C8H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BBJZOKHHRARXIG-UHFFFAOYSA-N
M.W :	154.21	Pubchem ID :	54596077
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.72
TPSA :	41.13 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	57.2 mg/ml ; 0.371 mol/l
Class :	Very soluble
Log S (Ali) :	0.19
Solubility :	237.0 mg/ml ; 1.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.33 mg/ml ; 0.00865 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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