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CAS 188532-26-5 NL 1 molecular structure lightbox
CAS RN: 188532-26-5

NL 1

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Batchno.20260328 5mg / 25mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS188532-26-5
  • Purity/Analytical Methods: >99.0%
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188532-26-5 / 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

Standard CAS: 188532-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188532-26-5
Multi CAS
No
Molecular Formula
C18H25NO3S
Molecular Weight
335.500000
Exact Mass
335.155515
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NC(=O)S2
InChI
InChI=1S/C18H25NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-8,13,20H,9H2,1-6H3,(H,19,21,22)
InChIKey
QDYYSPGKYXWGSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.13
TPSA
66.4

LogP / Solubility

WLOGP
3.88
MLOGP
3.43
XLogP3
5
Consensus LogP
4.1
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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