tert-Butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate

Introduction

CAS No. :	203661-71-6	MDL No. :	MFCD17016202
Formula :	C12H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQPZESPYNGQLQA-UHFFFAOYSA-N
M.W :	225.28	Pubchem ID :	23565399
Synonyms :		Chemical Name :	tert-Butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.03
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	6.36 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	9.6 mg/ml ; 0.0426 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.59 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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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