Tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

Introduction

CAS No. :	122555-91-3	MDL No. :	MFCD05865261
Formula :	C26H50N4O6	Boiling Point :	-
Linear Structure Formula :	((CH3)3CO2CCH2)3N3C8H16NH	InChI Key :	NMHVTLJFPDOJOD-UHFFFAOYSA-N
M.W :	514.70	Pubchem ID :	11237632
Synonyms :		Chemical Name :	Tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	12
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	156.1
TPSA :	100.65 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.64
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0913 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.036 mg/ml ; 0.0000699 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0672 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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