CAS RN: 31701-88-9
Heliosupine N-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.20250708 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS31701-88-9
- Purity/Analytical Methods: >99.0%
31701-88-9 / [7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Basic Information
CAS
31701-88-9
Multi CAS
Yes
Molecular Formula
C20H31NO8
Molecular Weight
413.500000
Exact Mass
413.204967
InChI
InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20-,21?/m0/s1
InChIKey
KDJGEXAPDZNXSD-QWNUQHEASA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
103.05
TPSA
136.35
LogP / Solubility
WLOGP
0.32
MLOGP
0.3
XLogP3
-0.6
Consensus LogP
0.01
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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- Product Code: starshine_CAS31704-11-7
- Purity/Analytical method: >99.0%
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