CAS RN: 1258275-73-8
Benzeneacetic acid, 2,3,4-triMethoxy-6-(1-oxooctyl)-, ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260201 | 2mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1258275-73-8
- Purity/Analytical Methods: >99.0%
1258275-73-8 / ethyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate
Basic Information
CAS
1258275-73-8
Multi CAS
No
Molecular Formula
C21H32O6
Molecular Weight
380.500000
Exact Mass
380.219889
SMILES
CCCCCCCC(=O)C1=CC(=C(C(=C1CC(=O)OCC)OC)OC)OC
InChI
InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3
InChIKey
WCYMJQXRLIDSAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
13
H-bond acceptors
6
Molar refractivity
104.14
TPSA
71.06
LogP / Solubility
WLOGP
4.36
MLOGP
3.86
XLogP3
4.7
Consensus LogP
4.31
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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