tert-Butyl 2,6-diazaspiro[4.5]decane-2-carboxylate

Introduction

CAS No. :	1086394-55-9	MDL No. :	MFCD11223531
Formula :	C13H24N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIBZZJJMJPLVQW-UHFFFAOYSA-N
M.W :	240.34	Pubchem ID :	56962155
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 :	1.0
Molar Refractivity :	75.65
TPSA :	41.57 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.9 mg/ml ; 0.0079 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	2.28 mg/ml ; 0.0095 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.0 mg/ml ; 0.00416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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