(2,2-Dibromovinyl)benzene

Introduction

CAS No. :	7436-90-0	MDL No. :	MFCD01024288
Formula :	C8H6Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYLVUSZHVURAOY-UHFFFAOYSA-N
M.W :	261.94	Pubchem ID :	161726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.27
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00864 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.9
Solubility :	0.033 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0168 mg/ml ; 0.000064 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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