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CAS 10468-90-3 3-IODO-L-THYRONINE molecular structure lightbox
CAS RN: 10468-90-3

3-IODO-L-THYRONINE

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  • Product code: starshine_CAS10468-90-3
  • Purity/Analytical Methods: >99.0%
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10468-90-3 / (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid

3-Iodo-L-thyronine | O-(4-Hydroxyphenyl)-3-iodo-L-tyrosine | Tyrosine, O-(4-hydroxyphenyl)-3-iodo-

Standard CAS: 10468-90-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10468-90-3
Multi CAS
Yes
Molecular Formula
C15H14INO4
Molecular Weight
399.180000
Exact Mass
398.996760
SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2)C[C@@H](C(=O)O)N)I
InChI
InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1
InChIKey
SXQVOFSDWXYIRP-ZDUSSCGKSA-N
Synonyms
3-Iodo-L-thyronine O-(4-Hydroxyphenyl)-3-iodo-L-tyrosine Tyrosine, O-(4-hydroxyphenyl)-3-iodo- (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid (S)-2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
86.66
TPSA
92.78

LogP / Solubility

WLOGP
2.74
MLOGP
2.44
XLogP3
0.4
Consensus LogP
1.86
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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