![CAS 54260-72-9 5,6-Dihydro-2,3-(methylenedioxy)-9,10-dimethoxy-13-methyldibenzo[a,g]quinolizinium molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54260-72-9.gif)
CAS RN: 54260-72-9
5,6-Dihydro-2,3-(methylenedioxy)-9,10-dimethoxy-13-methyldibenzo[a,g]quinolizinium
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251119 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS54260-72-9
- Purity/Analytical Methods: >99.0%
54260-72-9 / 16,17-dimethoxy-21-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
Basic Information
CAS
54260-72-9
Multi CAS
Yes
Molecular Formula
C21H20CLNO4
Molecular Weight
385.800000
Exact Mass
385.108086
InChI
InChI=1S/C21H20NO4.ClH/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22;/h4-5,8-10H,6-7,11H2,1-3H3;1H/q+1;/p-1
InChIKey
MLEFNGNLISNJEQ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
97.25
TPSA
40.8
LogP / Solubility
WLOGP
0.41
MLOGP
0.38
XLogP3
0.41
Consensus LogP
0.4
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.78
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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