![CAS 4880-87-9 (8’aR)-1′-Acetyl-2′,3′,8′,8’a-tetrahydro-5′,6′-dimethoxyspiro[2,5-cyclohexadiene-1,7′(1’H)-cyclopent[ij]isoquinolin]-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4880-87-9.gif)
CAS RN: 4880-87-9
(8’aR)-1′-Acetyl-2′,3′,8′,8’a-tetrahydro-5′,6′-dimethoxyspiro[2,5-cyclohexadiene-1,7′(1’H)-cyclopent[ij]isoquinolin]-4-one
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.20251124 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS4880-87-9
- Purity/Analytical Methods: >99.0%
4880-87-9 / 5-acetyl-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
Basic Information
CAS
4880-87-9
Multi CAS
Yes
Molecular Formula
C20H21NO4
Molecular Weight
339.400000
Exact Mass
339.147058
InChI
InChI=1S/C20H21NO4/c1-12(22)21-9-6-13-10-16(24-2)19(25-3)18-17(13)15(21)11-20(18)7-4-14(23)5-8-20/h4-5,7-8,10,15H,6,9,11H2,1-3H3/t15-/m1/s1
InChIKey
QHDTTYCECGBECX-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
92.96
TPSA
55.84
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2
Consensus LogP
2.23
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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