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 |
1643852-37-2 / 19-[(2-methylpropan-2-yl)oxy]-19-oxononadecanoic acid
Basic Information
CAS
1643852-37-2
Multi CAS
No
Molecular Formula
C23H44O4
Molecular Weight
384.600000
Exact Mass
384.323960
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C23H44O4/c1-23(2,3)27-22(26)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(24)25/h4-20H2,1-3H3,(H,24,25)
InChIKey
LHOMLKAJPPULBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.91
Rotatable bonds
18
H-bond acceptors
3
H-bond donors
1
Molar refractivity
111.97
TPSA
63.6
LogP / Solubility
WLOGP
7.04
MLOGP
6.22
XLogP3
8.3
Consensus LogP
7.19
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.17
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)
-0.06
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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