5-Amino-2,4,6-triiodoisophthalic acid

Introduction

CAS No. :	35453-19-1	MDL No. :	MFCD00190167
Formula :	C8H4I3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEZJSNULLBSYHV-UHFFFAOYSA-N
M.W :	558.84	Pubchem ID :	3015783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.92
TPSA :	100.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00769 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.0574 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.229 mg/ml ; 0.00041 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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