1-Bromo-3-vinylbenzene

Introduction

CAS No. :	2039-86-3	MDL No. :	MFCD00000088
Formula :	C8H7Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KQJQPCJDKBKSLV-UHFFFAOYSA-N
M.W :	183.05	Pubchem ID :	74870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	44.23
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0343 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0763 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0369 mg/ml ; 0.000202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine