2,2,6,6-Tetramethyl-4-hydroxy-1-piperidinyloxy radical

Introduction

CAS No. :	2226-96-2	MDL No. :	MFCD00006478
Formula :	C9H18NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZFMOKQJFYMBGY-UHFFFAOYSA-N
M.W :	172.24	Pubchem ID :	137994
Synonyms :	4-Hydroxy-TEMPO	Chemical Name :	2,2,6,6-Tetramethyl-4-hydroxy-1-piperidinyloxy radical

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.94
TPSA :	23.47 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.26
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.48 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	21.9 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	30.9 mg/ml ; 0.179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine