1-(4-Bromophenyl)-1,2,2-triphenylethylene

Introduction

CAS No. :	34699-28-0	MDL No. :	MFCD20257904
Formula :	C26H19Br	Boiling Point :	No data available
Linear Structure Formula :	CC(C6H5)3(C6H4Br)	InChI Key :	MYJLJYSALGARCM-UHFFFAOYSA-N
M.W :	411.33	Pubchem ID :	24882208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
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 :	118.49
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	8.65
Log Po/w (WLOGP) :	7.46
Log Po/w (MLOGP) :	7.19
Log Po/w (SILICOS-IT) :	7.34
Consensus Log Po/w :	6.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.23
Solubility :	0.0000024 mg/ml ; 0.0000000058 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.53
Solubility :	0.00000122 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.8
Solubility :	0.0000000065 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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