(S)-2-Amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid

Introduction

CAS No. :	6893-02-3	MDL No. :	MFCD00002593
Formula :	C15H12I3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUYYCJSJGJYCDS-LBPRGKRZSA-N
M.W :	650.97	Pubchem ID :	5920
Synonyms :	Triiodothyronine;T3;NSC 80203;L-3,3’,5-Triiodothyronine;3,3’,5-Triiodo-L-thyronine;Liothyronine	Chemical Name :	(S)-2-Amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.19
TPSA :	92.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-9.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00637 mg/ml ; 0.00000979 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.27
Solubility :	0.346 mg/ml ; 0.000532 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000615 mg/ml ; 0.000000944 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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