CAS RN: 2101836-45-5
6-Formyl-1,2,9,10-tetramethoxy-6a,7-dehydroaporphine
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.20260111 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2101836-45-5
- Purity/Analytical Methods: >99.0%
2101836-45-5 / 4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10-carbaldehyde
Basic Information
CAS
2101836-45-5
Multi CAS
No
Molecular Formula
C21H21NO5
Molecular Weight
367.400000
Exact Mass
367.141973
SMILES
COC1=CC2=CC3=C4C(=CC(=C(C4=C2C=C1OC)OC)OC)CCN3C=O
InChI
InChI=1S/C21H21NO5/c1-24-16-9-13-7-15-19-12(5-6-22(15)11-23)8-18(26-3)21(27-4)20(19)14(13)10-17(16)25-2/h7-11H,5-6H2,1-4H3
InChIKey
BZNWDTCCJWAIIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
14
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
104.78
TPSA
57.23
LogP / Solubility
WLOGP
3.55
MLOGP
3.14
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44
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
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