Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate Hydrobromide

Introduction

CAS No. :	149353-23-1	MDL No. :	MFCD11506707
Formula :	C26H51BrN4O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GMECCVFSBLSIKE-UHFFFAOYSA-N
M.W :	595.61	Pubchem ID :	21832608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
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 :	166.14
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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00815 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.0041 mg/ml ; 0.00000689 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0778 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.53

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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