1-Bromo-2,4,5-trichlorobenzene

Introduction

CAS No. :	29682-44-8	MDL No. :	MFCD00155012
Formula :	C6H2BrCl3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PHDKZIIWDGIUCG-UHFFFAOYSA-N
M.W :	260.34	Pubchem ID :	122453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.17
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	4.78
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00481 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.22
Solubility :	0.0157 mg/ml ; 0.0000601 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00207 mg/ml ; 0.00000794 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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