2,3,6,7,10,11-Hexabromotriphenylene

Introduction

CAS No. :	82632-80-2	MDL No. :	MFCD09834716
Formula :	C18H6Br6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLHQUXLCQLQNPZ-UHFFFAOYSA-N
M.W :	701.66	Pubchem ID :	11083045
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.16
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.62
Log Po/w (XLOGP3) :	9.03
Log Po/w (WLOGP) :	9.72
Log Po/w (MLOGP) :	8.6
Log Po/w (SILICOS-IT) :	9.02
Consensus Log Po/w :	8.2

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.43
Solubility :	0.0000000258 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-8.92
Solubility :	0.00000084 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.09
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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