![CAS 461054-93-3 (3S,6S,12aS)-1,2,3,4,6,7,12,12a-Octahydro-9-methoxy-6-(2-methylpropyl)-1,4-dioxopyrazino[1′,2′:1,6]pyrido[3,4-b]indole-3-propanoic acid 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/461054-93-3.gif)
CAS RN: 461054-93-3
(3S,6S,12aS)-1,2,3,4,6,7,12,12a-Octahydro-9-methoxy-6-(2-methylpropyl)-1,4-dioxopyrazino[1′,2′:1,6]pyrido[3,4-b]indole-3-propanoic acid 1,1-dimethylethyl ester
Product Availability
Choose a grade to view its available package options.
11 package records11 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250819 | 1mg / 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai, Shandong, Hebei | Inquiry |
- Product code: starshine_CAS461054-93-3
- Purity/Analytical Methods: >99.0%
461054-93-3 / tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
Basic Information
CAS
461054-93-3
Multi CAS
Yes
Molecular Formula
C26H35N3O5
Molecular Weight
469.600000
Exact Mass
469.257671
InChI
InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
InChIKey
NXNRAECHCJZNRF-JBACZVJFSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
128.39
TPSA
100.73
LogP / Solubility
WLOGP
3.64
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Customers Also Viewed
-
1H-1,2,4-Triazol-3-amine,5-(difluoromethyl)-(9CI)
- CAS RN: 461430-01-3
- Product Code: SSC-153688
-
-
(3R,4R,5R,6S)-2-(acetoxyMethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
- CAS RN: 461432-24-6
- Product Code: SSC-153691
-
-
D-Glucopyranoside, Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)Methyl]phenyl]-, tetraacetate
- CAS RN: 461432-28-0
- Product Code: starshine_CAS461432-28-0
- Purity/Analytical method: >99.0%
-
2-Cyano-4-fluorophenylboronic acid pinacol ester
- CAS RN: 461451-63-8
- Product Code: SSC-153695
![CAS 461432-28-0 D-Glucopyranoside, Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)Methyl]phenyl]-, tetraacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/461432-28-0.gif)
