4-Bromo-2-fluoro-1-iodobenzene

Introduction

CAS No. :	105931-73-5	MDL No. :	MFCD00010608
Formula :	C6H3BrFI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRMZKCQCINEBEI-UHFFFAOYSA-N
M.W :	300.89	Pubchem ID :	2724516
Synonyms :	4-Bromo-2-fluoroiodobenzene

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.82
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0145 mg/ml ; 0.0000483 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.04
Solubility :	0.276 mg/ml ; 0.000916 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.0103 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

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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