CAS RN: 61582-39-6
Acetyl-atractylodinol
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.20250702 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS61582-39-6
- Purity/Analytical Methods: >99.0%
61582-39-6 / [(2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate
Basic Information
CAS
61582-39-6
Multi CAS
Yes
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
InChI
InChI=1S/C15H12O3/c1-14(16)17-12-8-6-4-2-3-5-7-10-15-11-9-13-18-15/h6-11,13H,12H2,1H3/b8-6+,10-7+
InChIKey
KQELYEKOTPXIHM-NBANWCDVSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
69.07
TPSA
39.44
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.45
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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