CAS RN: 22589-04-4
2-HENEICOSANONE
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.20260511 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS22589-04-4
- Purity/Analytical Methods: >99.0%
22589-04-4 / henicosan-2-one
Basic Information
CAS
22589-04-4
Multi CAS
No
Molecular Formula
C21H42O
Molecular Weight
310.600000
Exact Mass
310.323566
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)C
InChI
InChI=1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3
InChIKey
VUVUIDMZOWHIIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.95
Rotatable bonds
18
H-bond acceptors
1
Molar refractivity
99.46
TPSA
17.07
LogP / Solubility
WLOGP
7.62
MLOGP
6.72
XLogP3
9.5
Consensus LogP
7.95
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.16
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)
0.79
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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