Sodium (S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoate

Introduction

CAS No. :	55-06-1	MDL No. :	MFCD00002594
Formula :	C15H11I3NNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBXXSUDPJJJJLC-YDALLXLXSA-M
M.W :	672.96	Pubchem ID :	23666110
Synonyms :	Triiodothyronine sodium;3,3',5-Triiodo-L-thyronine sodium;Cytomel;T3 sodium	Chemical Name :	Sodium (S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.25
TPSA :	95.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.17
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00499 mg/ml ; 0.00000742 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.33
Solubility :	0.312 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000635 mg/ml ; 0.000000944 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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