1-Boc-1,8-diazaspiro[5.5]undecane

Introduction

CAS No. :	960294-18-2	MDL No. :	MFCD10700119
Formula :	C14H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPLODDZAJNYXTC-UHFFFAOYSA-N
M.W :	254.37	Pubchem ID :	24740465
Synonyms :

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 :	80.46
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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.976 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	1.02 mg/ml ; 0.00402 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 :	3.52

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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