4-Bromo-4'-iodo-1,1'-biphenyl

Introduction

CAS No. :	105946-82-5	MDL No. :	MFCD17676204
Formula :	C12H8BrI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWOAJJWBCSUGHH-UHFFFAOYSA-N
M.W :	359.00	Pubchem ID :	10904452
Synonyms :		Chemical Name :	4-Bromo-4'-iodo-1,1'-biphenyl

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.3
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	5.33
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.77

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.17
Solubility :	0.000244 mg/ml ; 0.000000679 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.37
Solubility :	0.00152 mg/ml ; 0.00000424 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.0000768 mg/ml ; 0.000000214 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.15

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

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