(E)-1,2-Bis(4-bromophenyl)ethene

Introduction

CAS No. :	18869-30-2	MDL No. :	MFCD00448009
Formula :	C14H10Br2	Boiling Point :	No data available
Linear Structure Formula :	BrC6H4CHCHC6H4Br	InChI Key :	JEHMPNUQSJNJDL-OWOJBTEDSA-N
M.W :	338.04	Pubchem ID :	7020566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.21
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	5.62
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	5.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000458 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.00158 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000713 mg/ml ; 0.000000211 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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