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CAS 345952-44-5 6-[2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1,3-dithiolan-2-yl]-2-naphthalenecarboxylicacid molecular structure lightbox
CAS RN: 345952-44-5

6-[2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1,3-dithiolan-2-yl]-2-naphthalenecarboxylicacid

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250102 100mg In stock Shanghai Inquiry
Batchno.20260206 250mg In stock Shanghai Inquiry
Batchno.20250622 25mg In stock Shanghai Inquiry
Batchno.20250630 25mg / 100mg Out of stock 8-10 business days Inquiry
Batchno.20260221 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS345952-44-5
  • Purity/Analytical Methods: >99.0%
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345952-44-5 / 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid

Standard CAS: 345952-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
345952-44-5
Multi CAS
No
Molecular Formula
C28H30O2S2
Molecular Weight
462.700000
Exact Mass
462.168723
InChI
InChI=1S/C28H30O2S2/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)
InChIKey
DPVGXUNWCVEIGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
138.33
TPSA
37.3

LogP / Solubility

WLOGP
7.57
MLOGP
6.69
XLogP3
8.3
Consensus LogP
7.52
Log S (ESOL)
-7.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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