4,4'-Diiodo-1,1'-biphenyl

Introduction

CAS No. :	3001-15-8	MDL No. :	MFCD00001057
Formula :	C12H8I2	Boiling Point :	-
Linear Structure Formula :	I(C6H4)2I	InChI Key :	GPYDMVZCPRONLW-UHFFFAOYSA-N
M.W :	406.00	Pubchem ID :	76348
Synonyms :

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 :	77.31
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) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	5.66
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	5.45
Log Po/w (SILICOS-IT) :	5.45
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.49
Solubility :	0.000131 mg/ml ; 0.000000323 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.42
Solubility :	0.00153 mg/ml ; 0.00000376 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.73
Solubility :	0.0000756 mg/ml ; 0.000000186 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.04

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine