CAS RN: 82508-35-8
Demethylpseudolaric acid B
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260117 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS82508-35-8
- Purity/Analytical Methods: >99.0%
82508-35-8 / (1R,7S,8S,9R)-7-acetyloxy-9-(4-carboxypenta-1,3-dienyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid
Basic Information
CAS
82508-35-8
Multi CAS
Yes
Molecular Formula
C22H26O8
Molecular Weight
418.400000
Exact Mass
418.162768
InChI
InChI=1S/C22H26O8/c1-13(17(24)25)5-4-9-20(3)16-8-11-21(19(28)30-20)10-6-15(18(26)27)7-12-22(16,21)29-14(2)23/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,24,25)(H,26,27)/b9-4+,13-5+/t16-,20+,21+,22-/m0/s1
InChIKey
ZPSQWDVEMDWXPJ-HPHAYBORSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
104.25
TPSA
127.2
LogP / Solubility
WLOGP
2.78
MLOGP
2.47
XLogP3
2
Consensus LogP
2.42
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble
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)
-3.3
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
6.5
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