(2-Bromovinyl)benzene

Introduction

CAS No. :	103-64-0	MDL No. :	MFCD00000185
Formula :	C8H7Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMOONIIMQBGTDU-VOTSOKGWSA-N
M.W :	183.05	Pubchem ID :	5314126
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 :	44.4
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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0773 mg/ml ; 0.000423 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.291 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0839 mg/ml ; 0.000458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P301+P312+P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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