CAS RN: 5523-37-5
(15S,16E)-16,17,20,21-Tetradehydro-16-formyl-18,19-secoyohimban-19-oic acid methyl ester
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.20250904 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS5523-37-5
- Purity/Analytical Methods: >99.0%
5523-37-5 / methyl (2S,12bS)-2-(1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
Basic Information
CAS
5523-37-5
Multi CAS
Yes
Molecular Formula
C21H22N2O3
Molecular Weight
350.400000
Exact Mass
350.163043
InChI
InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19-/m0/s1
InChIKey
NTVLUSJWJRSPSM-JXSBNBLESA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
99.48
TPSA
62.4
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
2.7
Consensus LogP
2.97
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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