1-Bromo-4-vinylbenzene

Introduction

CAS No. :	2039-82-9	MDL No. :	MFCD00000110
Formula :	C8H7Br	Boiling Point :	-
Linear Structure Formula :	H2CCH((C6H4)Br)	InChI Key :	WGGLDBIZIQMEGH-UHFFFAOYSA-N
M.W :	183.05	Pubchem ID :	16263
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) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.028 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0546 mg/ml ; 0.000298 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 :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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