![CAS 126594-73-8 (5S)-4-[(E)-Ethylidene]-1,3,4,5,6,7-hexahydro-6-hydroxymethyl-6β-methoxycarbonyl-2α,5-ethano-2H-azocino[4,3-b]indole 2-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126594-73-8.gif)
CAS RN: 126594-73-8
(5S)-4-[(E)-Ethylidene]-1,3,4,5,6,7-hexahydro-6-hydroxymethyl-6β-methoxycarbonyl-2α,5-ethano-2H-azocino[4,3-b]indole 2-oxide
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.20260701 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS126594-73-8
- Purity/Analytical Methods: >99.0%
126594-73-8 / methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1-oxido-10-aza-1-azoniatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
Basic Information
CAS
126594-73-8
Multi CAS
No
Molecular Formula
C20H24N2O4
Molecular Weight
356.400000
Exact Mass
356.173607
SMILES
C/C=C\1/C[N+]2(CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC)[O-]
InChI
InChI=1S/C20H24N2O4/c1-3-13-10-22(25)9-8-16(13)20(12-23,19(24)26-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3+
InChIKey
CWLUMLLPZBYHMO-QLKAYGNNSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
98.01
TPSA
85.38
LogP / Solubility
WLOGP
2.37
MLOGP
2.1
XLogP3
0.8
Consensus LogP
1.76
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
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
7
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