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

Introduction

CAS No. :	240401-27-8	MDL No. :	MFCD11035887
Formula :	C12H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVHPBSHIEPPQDC-UHFFFAOYSA-N
M.W :	227.30	Pubchem ID :	21955210
Synonyms :		Chemical Name :	tert-Butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.92
TPSA :	38.77 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.89 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.99 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.67 mg/ml ; 0.0161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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

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