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CAS 305343-76-4 Tetramethyl 5′,5′,8′-trimethyl-5′,6′-dihydrospiro[1,3-dithiole-2,1′-thiopyrano[2,3-c]quinoline]-2 molecular structure lightbox
CAS RN: 305343-76-4

Tetramethyl 5′,5′,8′-trimethyl-5′,6′-dihydrospiro[1,3-dithiole-2,1′-thiopyrano[2,3-c]quinoline]-2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250327 500mg / 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS305343-76-4
  • Purity/Analytical Methods: >99.0%
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305343-76-4 / tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

Standard CAS: 305343-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
305343-76-4
Multi CAS
No
Molecular Formula
C25H25NO8S3
Molecular Weight
563.700000
Exact Mass
563.074230
InChI
InChI=1S/C25H25NO8S3/c1-11-8-9-12-13(10-11)26-24(2,3)19-14(12)25(15(20(27)31-4)16(35-19)21(28)32-5)36-17(22(29)33-6)18(37-25)23(30)34-7/h8-10,26H,1-7H3
InChIKey
AZFOECVMEWUBPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
1
Molar refractivity
143.42
TPSA
117.23

LogP / Solubility

WLOGP
3.99
MLOGP
3.56
XLogP3
3.8
Consensus LogP
3.78
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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