Bis(4-iodophenyl)amine

Introduction

CAS No. :	20255-70-3	MDL No. :	MFCD00454093
Formula :	C12H9I2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SJLIWXXAQHNDHM-UHFFFAOYSA-N
M.W :	421.02	Pubchem ID :	12950430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.42
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	4.92
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000519 mg/ml ; 0.00000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.0076 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.77
Solubility :	0.0000717 mg/ml ; 0.00000017 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
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