tert-Butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate

Introduction

CAS No. :	1181816-12-5	MDL No. :	MFCD15071430
Formula :	C11H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQHRAGXKFOTSQE-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	52333005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.23
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	12.3 mg/ml ; 0.0582 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	21.3 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	4.62 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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