2,4,6-Tris(2,4,6-tribromophenoxy)-1,3,5-triazine

Introduction

CAS No. :	25713-60-4	MDL No. :	MFCD03092948
Formula :	C21H6Br9N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDFBPPCACYFGFA-UHFFFAOYSA-N
M.W :	1067.43	Pubchem ID :	91820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	168.67
TPSA :	66.36 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) :	-4.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.87
Log Po/w (XLOGP3) :	11.78
Log Po/w (WLOGP) :	12.11
Log Po/w (MLOGP) :	8.6
Log Po/w (SILICOS-IT) :	9.64
Consensus Log Po/w :	9.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-13.98
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.17
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.65
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.96

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

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