2-Bromo-1,1,2-triphenylethylene

Introduction

CAS No. :	1607-57-4	MDL No. :	MFCD00000135
Formula :	C20H15Br	Boiling Point :	-
Linear Structure Formula :	BrC(C6H5)C(C6H5)2	InChI Key :	VUQVJIUBUPPCDB-UHFFFAOYSA-N
M.W :	335.24	Pubchem ID :	15354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
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 :	94.17
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	6.56
Log Po/w (WLOGP) :	6.0
Log Po/w (MLOGP) :	5.88
Log Po/w (SILICOS-IT) :	5.77
Consensus Log Po/w :	5.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.49
Solubility :	0.000109 mg/ml ; 0.000000325 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.36
Solubility :	0.000147 mg/ml ; 0.000000438 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.34
Solubility :	0.00000152 mg/ml ; 0.0000000045 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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