tert-Butyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate

Introduction

CAS No. :	873924-08-4	MDL No. :	MFCD12198558
Formula :	C15H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXZBTEIHIQFMIT-UHFFFAOYSA-N
M.W :	267.36	Pubchem ID :	51072194
Synonyms :		Chemical Name :	tert-Butyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.45
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.877 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.884 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.453 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

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

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