2-Bromo-1-(2-bromoethyl)-4-chlorobenzene

Introduction

CAS No. :	52927-98-7	MDL No. :	MFCD22376643
Formula :	C8H7Br2Cl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGTQVICDUIVRAK-UHFFFAOYSA-N
M.W :	298.40	Pubchem ID :	21828491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	56.8
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00675 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.97
Solubility :	0.0318 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.000907 mg/ml ; 0.00000304 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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

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