4316-58-9 Tris(4-bromophenyl)amine

Introduction

CAS No. :	4316-58-9	MDL No. :	MFCD00009665
Formula :	C18H12Br3N	Boiling Point :	-
Linear Structure Formula :	(C6H4Br)3N	InChI Key :	ZRXVCYGHAUGABY-UHFFFAOYSA-N
M.W :	482.01	Pubchem ID :	258027
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.22
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	7.23
Log Po/w (WLOGP) :	7.44
Log Po/w (MLOGP) :	6.71
Log Po/w (SILICOS-IT) :	5.72
Consensus Log Po/w :	6.29

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.79
Solubility :	0.0000078 mg/ml ; 0.0000000162 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.12
Solubility :	0.0000364 mg/ml ; 0.0000000755 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.16
Solubility :	0.00000033 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.31

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:

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