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

Introduction

CAS No. :	1041-01-6	MDL No. :	MFCD00064987
Formula :	C15H13I2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
M.W :	525.08	Pubchem ID :	92859
Synonyms :	NSC 90469;3,5-T2;(S)-2-amino-3-(4-(4-hydroxyphenoxy)-3,5-diiodophenyl)propanoic acid;3,5-Diiodothyronine	Chemical Name :	(S)-2-Amino-3-(4-(4-hydroxyphenoxy)-3,5-diiodophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	22
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 :	99.47
TPSA :	92.78 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 :	Yes
Log Kp (skin permeation) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0764 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	1.32 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00302 mg/ml ; 0.00000575 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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