2-Oxa-8-azaspiro[4.5]decane oxalate

Introduction

CAS No. :	1588441-03-5	MDL No. :	MFCD24847828
Formula :	C10H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLWWMFHNLPANMB-UHFFFAOYSA-N
M.W :	231.25	Pubchem ID :	71464355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.16
TPSA :	95.86 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) :	-9.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-2.15
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.15
Solubility :	324.0 mg/ml ; 1.4 mol/l
Class :	Highly soluble
Log S (Ali) :	0.67
Solubility :	1070.0 mg/ml ; 4.64 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	3.25 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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