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CAS 30804-52-5 N-Acetyl-L-thyroxine Ethyl Ester molecular structure lightbox
CAS RN: 30804-52-5

N-Acetyl-L-thyroxine Ethyl Ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251225 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS30804-52-5
  • Purity/Analytical Methods: >99.0%
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30804-52-5 / ethyl 2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate

Standard CAS: 30804-52-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30804-52-5
Multi CAS
Yes
Molecular Formula
C19H17I4NO5
Molecular Weight
847.000000
Exact Mass
846.728600
InChI
InChI=1S/C19H17I4NO5/c1-3-28-19(27)16(24-9(2)25)6-10-4-14(22)18(15(23)5-10)29-11-7-12(20)17(26)13(21)8-11/h4-5,7-8,16,26H,3,6H2,1-2H3,(H,24,25)
InChIKey
HXNJCVUANVPHHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
143.43
TPSA
84.86

LogP / Solubility

WLOGP
5.21
MLOGP
4.67
XLogP3
5.6
Consensus LogP
5.16
Log S (ESOL)
-8.22
Class (ESOL)
Insoluble
Log S (Ali)
-10.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.19

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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