tert-Butyl 7-oxo-2-azaspiro[3.5]nonane-2-carboxylate

Introduction

CAS No. :	1363381-22-9	MDL No. :	MFCD22566155
Formula :	C13H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHCPHQZPEYFYRA-UHFFFAOYSA-N
M.W :	239.31	Pubchem ID :	72207532
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.84
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.28 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	4.31 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.45 mg/ml ; 0.00605 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

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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