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

Introduction

CAS No. :	118527-30-3	MDL No. :	MFCD00236210
Formula :	C8H3BrF6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KMISZWJLTZOROU-UHFFFAOYSA-N
M.W :	293.00	Pubchem ID :	2736139
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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	6.79
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	4.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00771 mg/ml ; 0.0000263 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0235 mg/ml ; 0.0000801 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 :	1.57

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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