CAS RN: 69288-33-1
2,4-Heneicosadiynoic Acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250212 | 100mg | Out of stock | Inquiry |
- Product code: ICTH0668
- Purity/Analytical Methods: >95.0%(T)
69288-33-1 / henicosa-2,4-diynoic acid
Basic Information
CAS
69288-33-1
Multi CAS
No
Molecular Formula
C21H34O2
Molecular Weight
318.500000
Exact Mass
318.255880
InChI
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-16H2,1H3,(H,22,23)
InChIKey
FDAZNVBNBCCNHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.76
Rotatable bonds
14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
98.12
TPSA
37.3
LogP / Solubility
WLOGP
5.95
MLOGP
5.25
XLogP3
9.2
Consensus LogP
6.8
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.35
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)
-0.44
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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