tert-Butyl 2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate

Introduction

CAS No. :	1209319-87-8	MDL No. :	MFCD11109902
Formula :	C13H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYBYEGNEBRILCO-UHFFFAOYSA-N
M.W :	270.32	Pubchem ID :	45489896
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.33
TPSA :	67.87 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.89 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.19 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	2.67 mg/ml ; 0.00989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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