2-Bromo-6-iodophenol

Introduction

CAS No. :	2040-86-0	MDL No. :	MFCD16999870
Formula :	C6H4BrIO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZBRPSNXUDZTRX-UHFFFAOYSA-N
M.W :	298.90	Pubchem ID :	22237585
Synonyms :

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 :	1.0
Molar Refractivity :	48.88
TPSA :	20.23 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0286 mg/ml ; 0.0000955 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.0
Solubility :	0.302 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0727 mg/ml ; 0.000243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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