CAS RN: 28845-86-5
CIS-13,16,19-DOCOSATRIENOIC ACID
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.20260424 | 100μL | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS28845-86-5
- Purity/Analytical Methods: >99.0%
28845-86-5 / docosa-13,16,19-trienoic acid
Basic Information
CAS
28845-86-5
Multi CAS
Yes
Molecular Formula
C22H38O2
Molecular Weight
334.500000
Exact Mass
334.287180
InChI
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)
InChIKey
WBBQTNCISCKUMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.68
Rotatable bonds
17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
105.37
TPSA
37.3
LogP / Solubility
WLOGP
7.22
MLOGP
6.37
XLogP3
8
Consensus LogP
7.2
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.37
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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