CAS RN: 2585189-58-6
2585189-58-6
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 100mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2585189-58-6
- Purity/Analytical Methods: >99.0%
2585189-58-6 / 4-[4-(4-formylphenyl)-2,5-bis(prop-2-ynoxy)phenyl]benzaldehyde
Basic Information
CAS
2585189-58-6
Multi CAS
No
Molecular Formula
C26H18O4
Molecular Weight
394.400000
Exact Mass
394.120509
SMILES
C#CCOC1=CC(=C(C=C1C2=CC=C(C=C2)C=O)OCC#C)C3=CC=C(C=C3)C=O
InChI
InChI=1S/C26H18O4/c1-3-13-29-25-15-24(22-11-7-20(18-28)8-12-22)26(30-14-4-2)16-23(25)21-9-5-19(17-27)6-10-21/h1-2,5-12,15-18H,13-14H2
InChIKey
JRJCILDPJSSMRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
116.75
TPSA
52.6
LogP / Solubility
WLOGP
4.67
MLOGP
4.13
XLogP3
4.3
Consensus LogP
4.37
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
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)
-1.81
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
2.5
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