CAS RN: 22467-31-8
RUBRATOXINA
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.20250814 | 250μg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS22467-31-8
- Purity/Analytical Methods: >99.0%
22467-31-8 / 3,13-dihydroxy-2-(1-hydroxyheptyl)-10-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione
Basic Information
CAS
22467-31-8
Multi CAS
No
Molecular Formula
C26H32O11
Molecular Weight
520.500000
Exact Mass
520.194462
SMILES
CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O
InChI
InChI=1S/C26H32O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-23,27,29-31H,2-5,7-8,10-11H2,1H3/t12?,15-,16?,20?,21-,22+,23?/m0/s1
InChIKey
XOEFANNJIKAWGX-MQXBNGFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
4
Molar refractivity
123.88
TPSA
176.89
LogP / Solubility
WLOGP
0.49
MLOGP
0.47
XLogP3
1.4
Consensus LogP
0.79
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly 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)
-5.55
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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