CAS RN: 942480-13-9
Nemoralisin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250806 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS942480-13-9
- Purity/Analytical Methods: >99.0%
942480-13-9 / 2-[(E)-6-(5,5-dimethyl-4-oxofuran-2-yl)-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
Basic Information
CAS
942480-13-9
Multi CAS
Yes
Molecular Formula
C20H28O4
Molecular Weight
332.400000
Exact Mass
332.198759
InChI
InChI=1S/C20H28O4/c1-13(9-16-10-14(2)11-19(22)23-16)7-6-8-15(3)17-12-18(21)20(4,5)24-17/h9,11-12,15-16H,6-8,10H2,1-5H3/b13-9+
InChIKey
AVYLUTSPDMUJIF-UKTHLTGXSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
93.28
TPSA
52.6
LogP / Solubility
WLOGP
4.26
MLOGP
3.77
XLogP3
3.9
Consensus LogP
3.98
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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