5-Bromo-1,3-difluoro-2-(trifluoromethoxy)benzene

Introduction

CAS No. :	115467-07-7	MDL No. :	MFCD03412225
Formula :	C7H2BrF5O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	276.99	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.74
TPSA :	9.23 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	5.73
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0151 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.9
Solubility :	0.0352 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0102 mg/ml ; 0.0000369 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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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