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

Introduction

CAS No. :	336191-17-4	MDL No. :	MFCD06739056
Formula :	C13H24N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NFNCPNAVNRBDOU-UHFFFAOYSA-N
M.W :	240.34	Pubchem ID :	34178604
Synonyms :		Chemical Name :	tert-Butyl 2,8-diazaspiro[4.5]decane-2-carboxylate

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 :	75.36
TPSA :	41.57 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.57
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) :	-2.03
Solubility :	2.26 mg/ml ; 0.0094 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	3.04 mg/ml ; 0.0127 mol/l
Class :	Very 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 :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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