CAS RN: 472-86-6
13-CIS-RETINAL
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250710 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS472-86-6
- Purity/Analytical Methods: >99.0%
472-86-6 / 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
Basic Information
CAS
472-86-6
Multi CAS
Yes
Molecular Formula
C20H28O
Molecular Weight
284.400000
Exact Mass
284.214016
InChI
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3
InChIKey
NCYCYZXNIZJOKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
92.19
TPSA
17.07
LogP / Solubility
WLOGP
5.72
MLOGP
5.04
XLogP3
6.2
Consensus LogP
5.65
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 473-62-1 [1R-(1alpha,2beta,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/473-62-1.gif)
