4-Bromo-1-iodo-2-nitrobenzene

Introduction

CAS No. :	112671-42-8	MDL No. :	MFCD11505492
Formula :	C6H3BrINO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLUAZLDTZYHVSO-UHFFFAOYSA-N
M.W :	327.90	Pubchem ID :	13803666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.68
TPSA :	45.82 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0228 mg/ml ; 0.0000696 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.0625 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0916 mg/ml ; 0.000279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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