CAS RN: 57818-37-8
3-Methyl-5-pentyl-2-furanundecanoic Acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260309 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS57818-37-8
- Purity/Analytical Methods: >99.0%
57818-37-8 / 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid
Basic Information
CAS
57818-37-8
Multi CAS
No
Molecular Formula
C21H36O3
Molecular Weight
336.500000
Exact Mass
336.266445
InChI
InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)
InChIKey
QDTBMEGPXZUECM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.76
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
1
Molar refractivity
99.57
TPSA
50.44
LogP / Solubility
WLOGP
6.46
MLOGP
5.7
XLogP3
7.4
Consensus LogP
6.52
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
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
No
Log Kp (skin permeation)
-0.19
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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