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CAS 345957-19-9 3 3′ 5-TRIIODO-L-THYRONINE SODIUM SALT& molecular structure lightbox
CAS RN: 345957-19-9

3 3′ 5-TRIIODO-L-THYRONINE SODIUM SALT&

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260117 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS345957-19-9
  • Purity/Analytical Methods: >99.0%
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345957-19-9 / sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate;hydrate

Standard CAS: 345957-19-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
345957-19-9
Multi CAS
Yes
Molecular Formula
C15H13I3NNAO5
Molecular Weight
690.970000
Exact Mass
690.782600
InChI
InChI=1S/C15H12I3NO4.Na.H2O/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;;/h1-4,6,12,20H,5,19H2,(H,21,22);;1H2/q;+1;/p-1/t12-;;/m0../s1
InChIKey
IRGJMZGKFAPCCR-LTCKWSDVSA-M

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
113.07
TPSA
127.11

LogP / Solubility

WLOGP
-1.2
MLOGP
-1
XLogP3
-1.2
Consensus LogP
-1.13
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.79

Drug-likeness / Medicinal Chemistry

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

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