tert-Butyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

Introduction

CAS No. :	169206-67-1	MDL No. :	MFCD11111226
Formula :	C13H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNMWIKVFYHYBKX-UHFFFAOYSA-N
M.W :	254.33	Pubchem ID :	10015184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.56
TPSA :	58.64 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	5.25 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	7.16 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.37 mg/ml ; 0.0054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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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