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CAS 140396-69-6 Boc-3,5,3#-triiodo-L-thyronine molecular structure lightbox
CAS RN: 140396-69-6

Boc-3,5,3#-triiodo-L-thyronine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250128 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS140396-69-6
  • Purity/Analytical Methods: >99.0%
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140396-69-6 / (2S)-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 140396-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140396-69-6
Multi CAS
No
Molecular Formula
C20H20I3NO6
Molecular Weight
751.100000
Exact Mass
750.842500
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)O)I)I)C(=O)O
InChI
InChI=1S/C20H20I3NO6/c1-20(2,3)30-19(28)24-15(18(26)27)8-10-6-13(22)17(14(23)7-10)29-11-4-5-16(25)12(21)9-11/h4-7,9,15,25H,8H2,1-3H3,(H,24,28)(H,26,27)/t15-/m0/s1
InChIKey
RHPREXVEYLGBHT-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
137.27
TPSA
105.09

LogP / Solubility

WLOGP
5.52
MLOGP
4.92
XLogP3
5.6
Consensus LogP
5.35
Log S (ESOL)
-7.87
Class (ESOL)
Insoluble
Log S (Ali)
-9.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38

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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