CAS RN: 98751-79-2
paeonilactone A
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.20260501 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS98751-79-2
- Purity/Analytical Methods: >99.0%
98751-79-2 / (3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
Basic Information
CAS
98751-79-2
Multi CAS
Yes
Molecular Formula
C10H14O4
Molecular Weight
198.220000
Exact Mass
198.089209
InChI
InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1
InChIKey
NODZICYHUGDVAM-IBNKKVAHSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.4
TPSA
63.6
LogP / Solubility
WLOGP
0.28
MLOGP
0.24
XLogP3
0.2
Consensus LogP
0.24
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
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)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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