3-Oxa-1,8-diazaspiro[4.5]decan-2-one

Introduction

CAS No. :	945947-99-9	MDL No. :	MFCD16658496
Formula :	C7H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEFDAMYVQYIFOH-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	22975681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.68
TPSA :	50.36 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	39.8 mg/ml ; 0.255 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	86.6 mg/ml ; 0.555 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	4.65 mg/ml ; 0.0298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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