Tris(4-iodophenyl)amine

Introduction

CAS No. :	4181-20-8	MDL No. :	MFCD01321198
Formula :	C18H12I3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AQGZDWJFOYXGAA-UHFFFAOYSA-N
M.W :	623.01	Pubchem ID :	9809282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.28
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.28
Log Po/w (XLOGP3) :	7.11
Log Po/w (WLOGP) :	6.97
Log Po/w (MLOGP) :	7.03
Log Po/w (SILICOS-IT) :	6.58
Consensus Log Po/w :	6.39

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.59
Solubility :	0.0000016 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.0
Solubility :	0.0000627 mg/ml ; 0.000000101 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.28
Solubility :	0.000000324 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	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