5-Bromo-2-iodoaniline

Introduction

CAS No. :	64085-52-5	MDL No. :	MFCD09753734
Formula :	C6H5BrIN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KISIGYZVSJKAEK-UHFFFAOYSA-N
M.W :	297.92	Pubchem ID :	13803667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.26
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0466 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.5 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0441 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

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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