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CAS 1596-67-4 L-THYRONINE molecular structure lightbox
CAS RN: 1596-67-4

L-THYRONINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260204 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1596-67-4
  • Purity/Analytical Methods: >99.0%
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1596-67-4 / (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid

Standard CAS: 1596-67-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1596-67-4
Multi CAS
No
Molecular Formula
C15H15NO4
Molecular Weight
273.280000
Exact Mass
273.100108
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OC2=CC=C(C=C2)O
InChI
InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
InChIKey
KKCIOUWDFWQUBT-AWEZNQCLSA-N

Physical Properties

Melting Point
255 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
73.94
TPSA
92.78

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
-0.7
Consensus LogP
1.11
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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