CAS RN: 128286-87-3
2α-Hydroxy-8β-(2-methylbutyryloxy)costunolide
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.20251018 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS128286-87-3
- Purity/Analytical Methods: >99.0%
128286-87-3 / (8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylbutanoate
Basic Information
CAS
128286-87-3
Multi CAS
No
Molecular Formula
C20H28O5
Molecular Weight
348.400000
Exact Mass
348.193674
SMILES
CCC(C)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C
InChI
InChI=1S/C20H28O5/c1-6-13(4)19(22)24-16-9-11(2)7-15(21)8-12(3)10-17-18(16)14(5)20(23)25-17/h7,10,13,15-18,21H,5-6,8-9H2,1-4H3/b11-7+,12-10+/t13-,15-,16-,17-,18-/m1/s1
InChIKey
DNLWUIJEVXJWBD-LGBXJWKKSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.6
TPSA
72.83
LogP / Solubility
WLOGP
3.09
MLOGP
2.74
XLogP3
2.7
Consensus LogP
2.84
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6.5
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