1,1,2,2-Tetrakis(4-bromophenyl)ethene

Introduction

CAS No. :	61326-44-1	MDL No. :	MFCD00667761
Formula :	C26H16Br4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BIRLDGKMJJEZRI-UHFFFAOYSA-N
M.W :	648.02	Pubchem ID :	11828419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	141.59
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) :	-2.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.37
Log Po/w (XLOGP3) :	10.73
Log Po/w (WLOGP) :	9.74
Log Po/w (MLOGP) :	8.85
Log Po/w (SILICOS-IT) :	9.34
Consensus Log Po/w :	8.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.95
Solubility :	0.0000000073 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-10.69
Solubility :	0.0000000134 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.08
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

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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