6-Oxa-1-azaspiro[3.3]heptane oxalate(2:1)

Introduction

CAS No. :	1380571-72-1	MDL No. :	MFCD22373634
Formula :	C12H20N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMKDEMSXCWMHRS-UHFFFAOYSA-N
M.W :	288.30	Pubchem ID :	71299818
Synonyms :		Chemical Name :	6-Oxa-1-azaspiro[3.3]heptane oxalate(2:1)

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	74.79
TPSA :	117.12 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-12.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	-5.93
Log Po/w (WLOGP) :	-2.11
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	-1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.17
Solubility :	43100.0 mg/ml ; 149.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.14
Solubility :	4010000.0 mg/ml ; 13900.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	31.5 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

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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