1-Bromo-2-iodo-4-methylbenzene

Introduction

CAS No. :	858841-53-9	MDL No. :	MFCD07784420
Formula :	C7H6BrI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLOUOTRVXNQGKP-UHFFFAOYSA-N
M.W :	296.93	Pubchem ID :	16218088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.83
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0103 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.32
Solubility :	0.143 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00786 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301-H412	Packing Group:	Ⅲ
GHS Pictogram:

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