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CAS 184840-72-0 CHEMBRDG-BB 5378417 molecular structure lightbox
CAS RN: 184840-72-0

CHEMBRDG-BB 5378417

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Batchno.20250719 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS184840-72-0
  • Purity/Analytical Methods: >99.0%
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184840-72-0 / (5E)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

Standard CAS: 184840-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
184840-72-0
Multi CAS
No
Molecular Formula
C10H7NO3S
Molecular Weight
221.230000
Exact Mass
221.014664
SMILES
C1=CC(=CC(=C1)O)/C=C/2\C(=O)NC(=O)S2
InChI
InChI=1S/C10H7NO3S/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5+
InChIKey
IKLKVFXCODJJRX-VMPITWQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.21
TPSA
66.4

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.8
Consensus LogP
1.68
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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