2-Bromo-1,3,4-trifluorobenzene

Introduction

CAS No. :	176793-04-7	MDL No. :	MFCD00236214
Formula :	C6H2BrF3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CNAXDCSHYHIOGW-UHFFFAOYSA-N
M.W :	210.98	Pubchem ID :	2736401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.02
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0792 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.567 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.017 mg/ml ; 0.0000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P305+P351+P338-P302+P352-P321-P405-P501	UN#:
Hazard Statements:	H315-H319-H335-H227	Packing Group:
GHS Pictogram:

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