(1,2-Dibromoethyl)benzene

Introduction

CAS No. :	93-52-7	MDL No. :	MFCD00000138
Formula :	C8H8Br2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SHKKTLSDGJRCTR-UHFFFAOYSA-N
M.W :	263.96	Pubchem ID :	7145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.96
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0374 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.3 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00732 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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