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

Introduction

CAS No. :	156243-64-0	MDL No. :	MFCD01631616
Formula :	C7H2BrF5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QPJKIRNIIXIPIE-UHFFFAOYSA-N
M.W :	260.99	Pubchem ID :	23450919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.06
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0225 mg/ml ; 0.0000862 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.39
Solubility :	0.106 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00524 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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