CAS RN: 20424-31-1
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251124 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS20424-31-1
- Purity/Analytical Methods: >99.0%
20424-31-1 / hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
Basic Information
CAS
20424-31-1
Multi CAS
No
Molecular Formula
C34H64O2
Molecular Weight
504.900000
Exact Mass
504.490631
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-33H2,1-2H3/b13-11-,19-17-
InChIKey
MJCPRFASSBVGQD-OHNCOSGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.85
Rotatable bonds
29
H-bond acceptors
2
Molar refractivity
160.63
TPSA
26.3
LogP / Solubility
WLOGP
11.82
MLOGP
10.44
XLogP3
14.7
Consensus LogP
12.32
Log S (ESOL)
-8.51
Class (ESOL)
Insoluble
Log S (Ali)
-12.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.24
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)
2.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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