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: ＞95%
- 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 | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
55066-53-0 / ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
Basic Information
CAS
55066-53-0
Multi CAS
Yes
Molecular Formula
C20H38O3
Molecular Weight
326.500000
Exact Mass
326.282095
InChI
InChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1
InChIKey
AZXVZUBIFYQWJK-KWRJMZDGSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.85
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.47
TPSA
46.53
LogP / Solubility
WLOGP
5.56
MLOGP
4.91
XLogP3
6.4
Consensus LogP
5.62
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
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
No
Log Kp (skin permeation)
-0.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
