1-Bromo-3-chloro-5-iodobenzene

Introduction

CAS No. :	13101-40-1	MDL No. :	MFCD07778998
Formula :	C6H3BrClI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSGRRCWDCXLEHS-UHFFFAOYSA-N
M.W :	317.35	Pubchem ID :	554123
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 :	0.0
Molar Refractivity :	51.87
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	4.15
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00562 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.59
Solubility :	0.082 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00508 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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