1-Bromo-2-fluoro-4-(trifluoromethoxy)benzene

Introduction

CAS No. :	168971-68-4	MDL No. :	MFCD06657548
Formula :	C7H3BrF4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZMHSGBETSENAT-UHFFFAOYSA-N
M.W :	259.00	Pubchem ID :	22065211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.78
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0203 mg/ml ; 0.0000783 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.78
Solubility :	0.0428 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.018 mg/ml ; 0.0000693 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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