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 | Shenzhen | Inquiry |
22122-18-5 / 2-hydroxyethyl tetradecanoate
Basic Information
CAS
22122-18-5
Multi CAS
No
Molecular Formula
C16H32O3
Molecular Weight
272.420000
Exact Mass
272.235145
SMILES
CCCCCCCCCCCCCC(=O)OCCO
InChI
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17/h17H,2-15H2,1H3
InChIKey
ABFWOTZXBYVPIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.94
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.12
TPSA
46.53
LogP / Solubility
WLOGP
4.22
MLOGP
3.72
XLogP3
5.7
Consensus LogP
4.55
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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