1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrobromide

Introduction

CAS No. :	155148-32-6	MDL No. :	MFCD16621081
Formula :	C28H62Br8N8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FEYQTTMXGSTWFL-UHFFFAOYSA-N
M.W :	1150.08	Pubchem ID :	53400904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.79
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	262.52
TPSA :	78.66 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.75
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	3.37

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.69
Solubility :	0.0000000024 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-9.25
Solubility :	0.000000654 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000307 mg/ml ; 0.0000000267 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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