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CAS 79408-85-8 4-METHYLUMBELLIFERYL STEARATE molecular structure lightbox
CAS RN: 79408-85-8

4-METHYLUMBELLIFERYL STEARATE

  • Product code: SSC-188579
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 79408-85-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

79408-85-8 / (4-methyl-2-oxochromen-7-yl) octadecanoate

Standard CAS: 79408-85-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79408-85-8
Multi CAS
Yes
Molecular Formula
C28H42O4
Molecular Weight
442.600000
Exact Mass
442.308310
InChI
InChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h19-22H,3-18H2,1-2H3
InChIKey
QOIJAZYHGUNKLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.64
Rotatable bonds
17
H-bond acceptors
4
Molar refractivity
132.4
TPSA
56.51

LogP / Solubility

WLOGP
8.27
MLOGP
7.31
XLogP3
10.4
Consensus LogP
8.66
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-9.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.44
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)
0.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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