tert-Butyl 2-oxa-8-azaspiro[4.5]decane-8-carboxylate

Introduction

CAS No. :	374794-96-4	MDL No. :	MFCD11042295
Formula :	C13H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHFMRJOXVOCJJQ-UHFFFAOYSA-N
M.W :	241.33	Pubchem ID :	21955227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	69.72
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.49 mg/ml ; 0.00618 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.79 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	2.05 mg/ml ; 0.00851 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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