CAS RN: 774603-04-2
(9E,12Z)-10-Nitrooctadecadienoic 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.20260508 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS774603-04-2
- Purity/Analytical Methods: >99.0%
774603-04-2 / 10-nitrooctadeca-9,12-dienoic acid
Basic Information
CAS
774603-04-2
Multi CAS
Yes
Molecular Formula
C18H31NO4
Molecular Weight
325.400000
Exact Mass
325.225308
InChI
InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/b11-8-,17-15+
InChIKey
LELVHAQTWXTCLY-XYWKCAQWSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.72
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.93
TPSA
80.44
LogP / Solubility
WLOGP
5.49
MLOGP
4.85
XLogP3
6.2
Consensus LogP
5.51
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81
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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