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CAS 88404-22-2 N-(tert-Butyloxy)carbonyl-L-thyroxine molecular structure lightbox
CAS RN: 88404-22-2

N-(tert-Butyloxy)carbonyl-L-thyroxine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260203 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS88404-22-2
  • Purity/Analytical Methods: >99.0%
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88404-22-2 / (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 88404-22-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88404-22-2
Multi CAS
No
Molecular Formula
C20H19I4NO6
Molecular Weight
877.000000
Exact Mass
876.739100
InChI
InChI=1S/C20H19I4NO6/c1-20(2,3)31-19(29)25-15(18(27)28)6-9-4-13(23)17(14(24)5-9)30-10-7-11(21)16(26)12(22)8-10/h4-5,7-8,15,26H,6H2,1-3H3,(H,25,29)(H,27,28)/t15-/m0/s1
InChIKey
UFXHMKCFGLKNNF-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
149.99
TPSA
105.09

LogP / Solubility

WLOGP
6.12
MLOGP
5.47
XLogP3
6.3
Consensus LogP
5.96
Log S (ESOL)
-9.03
Class (ESOL)
Insoluble
Log S (Ali)
-11.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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