Bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate

Introduction

CAS No. :	52829-07-9	MDL No. :	MFCD00134709
Formula :	C28H52N2O4	Boiling Point :	-
Linear Structure Formula :	((CH2)4COOC9H17NH)2	InChI Key :	XITRBUPOXXBIJN-UHFFFAOYSA-N
M.W :	480.72	Pubchem ID :	164282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	148.64
TPSA :	76.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.66
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	6.37
Consensus Log Po/w :	5.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00188 mg/ml ; 0.0000039 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.84
Solubility :	0.0000699 mg/ml ; 0.000000145 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.81
Solubility :	0.00000743 mg/ml ; 0.0000000155 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.03

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3077
Hazard Statements:	H302-H318-H412	Packing Group:	Ⅲ
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