CAS RN: 170031-43-3
2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carboxylic acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251221 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20251001 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20260507 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20260401 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250206 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS170031-43-3
- Purity/Analytical Methods: >99.0%
170031-43-3 / 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
Basic Information
CAS
170031-43-3
Multi CAS
No
Molecular Formula
C13H16O6
Molecular Weight
268.260000
Exact Mass
268.094688
SMILES
C1COCCOC2=C(C=CC(=C2)C(=O)O)OCCO1
InChI
InChI=1S/C13H16O6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2,(H,14,15)
InChIKey
IUNXJXMCLUDRQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.03
TPSA
74.22
LogP / Solubility
WLOGP
1.19
MLOGP
1.05
Consensus LogP
0.75
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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