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CAS 1000878-09-0 5-(4-((1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl)-2-methoxyphenoxy)-5-oxopentanoic acid molecular structure lightbox
CAS RN: 1000878-09-0

5-(4-((1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl)-2-methoxyphenoxy)-5-oxopentanoic acid

  • Product code: SSC-000385
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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 1000878-09-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1000878-09-0 / 5-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid

1000878-09-0 | 5-(4-((1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl)-2-methoxyphenoxy)-5-oxopentanoic acid | 5-(4-((1E,6E)-7-(4-Hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl)-2-methoxyphenoxy)-5-oxopentanoic acid

Standard CAS: 1000878-09-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000878-09-0
Multi CAS
Yes
Molecular Formula
C26H26O9
Molecular Weight
482.500000
Exact Mass
482.157682
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)CCCC(=O)O)OC)O
InChI
InChI=1S/C26H26O9/c1-33-23-14-17(8-12-21(23)29)6-10-19(27)16-20(28)11-7-18-9-13-22(24(15-18)34-2)35-26(32)5-3-4-25(30)31/h6-15,29H,3-5,16H2,1-2H3,(H,30,31)/b10-6+,11-7+
InChIKey
VRAXKSZKSBZGJG-JMQWPVDRSA-N
Synonyms
1000878-09-0 5-(4-((1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl)-2-methoxyphenoxy)-5-oxopentanoic acid 5-(4-((1E,6E)-7-(4-Hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl)-2-methoxyphenoxy)-5-oxopentanoic acid 5-[4-[(1E,6E)-7-(4-Hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenoxy]-5-oxopentanoic Acid SCHEMBL12336320

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
2
Molar refractivity
127.47
TPSA
136.43

LogP / Solubility

WLOGP
3.82
MLOGP
3.4
XLogP3
3.1
Consensus LogP
3.44
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

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

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