4-Bromo-2-iodoaniline

Introduction

CAS No. :	66416-72-6	MDL No. :	MFCD02093764
Formula :	C6H5BrIN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HHTYEQWCHQEJNV-UHFFFAOYSA-N
M.W :	297.92	Pubchem ID :	823934
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0119 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.75
Solubility :	0.0529 mg/ml ; 0.000178 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 :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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