2-(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid

Introduction

CAS No. :	51-24-1	MDL No. :	MFCD00055931
Formula :	C14H9I3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOWZUVNAGUAEQC-UHFFFAOYSA-N
M.W :	621.93	Pubchem ID :	5803
Synonyms :	3,3',5-Triiodothyroacetic acid;3,3′,5-Triiodothyroacetic acid;TRIAC;triiodothyroacetic acid	Chemical Name :	2-(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.68
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	4.47
Log Po/w (SILICOS-IT) :	5.21
Consensus Log Po/w :	4.33

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.7
Solubility :	0.000125 mg/ml ; 0.000000201 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.63
Solubility :	0.00145 mg/ml ; 0.00000233 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000262 mg/ml ; 0.000000421 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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