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CAS 478482-75-6 2-THIO(3-IODOBENZYL)-5-(1-PYRIDYL)-[1,3,4]-OXADIAZOLE molecular structure lightbox
CAS RN: 478482-75-6

2-THIO(3-IODOBENZYL)-5-(1-PYRIDYL)-[1,3,4]-OXADIAZOLE

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6 package records6 with current stock1 grade group
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Batchno.20260125 100mg In stock Inquiry
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  • Product code: starshine_CAS478482-75-6
  • Purity/Analytical Methods: >99.0%
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478482-75-6 / 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole

Standard CAS: 478482-75-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
478482-75-6
Multi CAS
Yes
Molecular Formula
C14H10In3OS
Molecular Weight
395.220000
Exact Mass
394.958930
InChI
InChI=1S/C14H10IN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2
InChIKey
ZRHRPGSSSVYBRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
86.25
TPSA
51.81

LogP / Solubility

WLOGP
4.03
MLOGP
3.57
XLogP3
2.6
Consensus LogP
3.4
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27

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
1.5

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