1-Oxa-6-azaspiro[3.5]nonane hemioxalate

Introduction

CAS No. :	1523606-44-1	MDL No. :	MFCD27995588
Formula :	C16H28N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKJYYZARMVJURT-UHFFFAOYSA-N
M.W :	344.40	Pubchem ID :	72207236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	94.02
TPSA :	117.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	-4.51
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.93
Solubility :	2940.0 mg/ml ; 8.55 mol/l
Class :	Highly soluble
Log S (Ali) :	2.67
Solubility :	161000.0 mg/ml ; 467.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	9.51 mg/ml ; 0.0276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.14

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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