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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
234082-00-9 / 17-methoxy-17-oxoheptadecanoic acid
Basic Information
CAS
234082-00-9
Multi CAS
No
Molecular Formula
C18H34O4
Molecular Weight
314.500000
Exact Mass
314.245710
SMILES
COC(=O)CCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H34O4/c1-22-18(21)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h2-16H2,1H3,(H,19,20)
InChIKey
ACZRHOXYVXBTNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.89
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.91
TPSA
63.6
LogP / Solubility
WLOGP
5.1
MLOGP
4.5
XLogP3
6.2
Consensus LogP
5.27
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.85
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)
-1.02
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
2.5
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- CAS RN: 506-48-9
- Product Code: ICTM1342
- Purity/Analytical method: >98.0%(T)
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