1651840-84-4 8-Oxa-2-azaspiro[4.5]decane oxalate(2:1)

Introduction

CAS No. :	1651840-84-4	MDL No. :	MFCD28054406
Formula :	C18H32N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XZXYCQCIQSKHHF-UHFFFAOYSA-N
M.W :	372.46	Pubchem ID :	90645632
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	103.04
TPSA :	117.12 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) :	-11.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	-4.04
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.46
Solubility :	1080.0 mg/ml ; 2.9 mol/l
Class :	Highly soluble
Log S (Ali) :	2.18
Solubility :	56600.0 mg/ml ; 152.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	5.24 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.55

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

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