1-Bromo-3,5-bis(trifluoromethyl)benzene

Introduction

CAS No. :	328-70-1	MDL No. :	MFCD00000381
Formula :	C8H3BrF6	Boiling Point :	-
Linear Structure Formula :	(F3C)2C6H3Br	InChI Key :	CSVCVIHEBDJTCJ-UHFFFAOYSA-N
M.W :	293.00	Pubchem ID :	67602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	6.79
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	4.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00342 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.68
Solubility :	0.00616 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00284 mg/ml ; 0.00000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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

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