CAS RN: 124961-67-7
Ajugamarin L2
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.20250115 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS124961-67-7
- Purity/Analytical Methods: >99.0%
124961-67-7 / [(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
Basic Information
CAS
124961-67-7
Multi CAS
No
Molecular Formula
C25H36O6
Molecular Weight
432.500000
Exact Mass
432.251189
SMILES
C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCCC13CO3)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC4=CC(=O)OC4
InChI
InChI=1S/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24?,25+/m1/s1
InChIKey
OPIBUIPAAPHGEN-ZRBKXSIYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.76
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
115.02
TPSA
85.36
LogP / Solubility
WLOGP
3.72
MLOGP
3.3
XLogP3
3.5
Consensus LogP
3.51
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72
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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