2-Bromo-1-iodo-3-methoxybenzene

Introduction

CAS No. :	74128-84-0	MDL No. :	MFCD18391616
Formula :	C7H6BrIO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBVDXMFOLMWGNB-UHFFFAOYSA-N
M.W :	312.93	Pubchem ID :	23636210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.35
TPSA :	9.23 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0201 mg/ml ; 0.0000641 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.1
Solubility :	0.25 mg/ml ; 0.0008 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0153 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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