1,4-Dibromo-2,5-diiodobenzene

Introduction

CAS No. :	63262-06-6	MDL No. :	MFCD00082898
Formula :	C6H2Br2I2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVKPEQAIHJWGGT-UHFFFAOYSA-N
M.W :	487.70	Pubchem ID :	11123771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.28
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	5.48
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.21
Solubility :	0.000304 mg/ml ; 0.000000623 mol/l
Class :	Poorly soluble
Log S (Ali) :	-4.32
Solubility :	0.0231 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000711 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.66

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

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