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: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
55726-23-3 / docosanoyl docosanoate
Basic Information
CAS
55726-23-3
Multi CAS
Yes
Molecular Formula
C44H86O3
Molecular Weight
663.200000
Exact Mass
662.657697
InChI
InChI=1S/C44H86O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)47-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKey
IJVLPVWXJLKHID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Fraction Csp3
0.95
Rotatable bonds
40
H-bond acceptors
3
Molar refractivity
207.13
TPSA
43.37
LogP / Solubility
WLOGP
15.7
MLOGP
13.87
XLogP3
21
Consensus LogP
16.86
Log S (ESOL)
-11.2
Class (ESOL)
Insoluble
Log S (Ali)
-16.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.8
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
Yes
Log Kp (skin permeation)
4.38
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
