CAS RN: 872729-33-4
1,2,3,10-Tetramethoxy-9-(2-hydroxy-4,5-dimethoxybenzyloxy)oxoaporphine
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.20251115 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS872729-33-4
- Purity/Analytical Methods: >99.0%
872729-33-4 / 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
Basic Information
CAS
872729-33-4
Multi CAS
No
Molecular Formula
C29H27NO9
Molecular Weight
533.500000
Exact Mass
533.168581
InChI
InChI=1S/C29H27NO9/c1-33-19-9-14(18(31)12-21(19)35-3)13-39-22-11-17-16(10-20(22)34-2)24-23-15(7-8-30-25(23)26(17)32)27(36-4)29(38-6)28(24)37-5/h7-12,31H,13H2,1-6H3
InChIKey
LHTZHKQWUHDJDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
1
Molar refractivity
142.36
TPSA
114.8
LogP / Solubility
WLOGP
4.78
MLOGP
4.25
XLogP3
4.5
Consensus LogP
4.51
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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