1-Oxa-7-azaspiro[3.5]nonane oxalate

Introduction

CAS No. :	1408076-14-1	MDL No. :	MFCD22575226
Formula :	C9H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMCQWXRRRJGCDN-UHFFFAOYSA-N
M.W :	217.22	Pubchem ID :	72208187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.65
TPSA :	95.86 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) :	-9.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	-2.38
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	-0.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.38
Solubility :	519.0 mg/ml ; 2.39 mol/l
Class :	Highly soluble
Log S (Ali) :	0.91
Solubility :	1750.0 mg/ml ; 8.04 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	6.0 mg/ml ; 0.0276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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