CAS RN: 1269181-69-2
Nicodicosapent
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.20250612 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1269181-69-2
- Purity/Analytical Methods: >99.0%
1269181-69-2 / N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide
Basic Information
CAS
1269181-69-2
Multi CAS
No
Molecular Formula
C28H39N3O2
Molecular Weight
449.600000
Exact Mass
449.304228
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)C1=CN=CC=C1
InChI
InChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey
YYQALOWPCKMFDQ-JLNKQSITSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.39
Rotatable bonds
17
H-bond acceptors
3
H-bond donors
2
Molar refractivity
137.89
TPSA
71.09
LogP / Solubility
WLOGP
5.85
MLOGP
5.18
XLogP3
5.7
Consensus LogP
5.58
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.48
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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