tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

Introduction

CAS No. :	173405-78-2	MDL No. :	MFCD05861627
Formula :	C14H26N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YLKHACHFJMCIRE-UHFFFAOYSA-N
M.W :	254.37	Pubchem ID :	15296367
Synonyms :		Chemical Name :	tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.16
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.18 mg/ml ; 0.00463 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.39 mg/ml ; 0.00548 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.559 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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

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