2,6-Diazaspiro[3.4]octan-7-one oxalate

Introduction

CAS No. :	1588440-97-4	MDL No. :	MFCD27923647
Formula :	C8H12N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRWNGIQBMCOERR-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	72207235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	55.37
TPSA :	115.73 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) :	-10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	-3.82
Log Po/w (WLOGP) :	-2.51
Log Po/w (MLOGP) :	-1.59
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	-1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.29
Solubility :	4240.0 mg/ml ; 19.6 mol/l
Class :	Highly soluble
Log S (Ali) :	1.98
Solubility :	20800.0 mg/ml ; 96.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	7.18 mg/ml ; 0.0332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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