CAS RN: 69586-96-5
Tupichilignan 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.20251014 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS69586-96-5
- Purity/Analytical Methods: >99.0%
69586-96-5 / (3R,4R)-4-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Basic Information
CAS
69586-96-5
Multi CAS
Yes
Molecular Formula
C22H26O7
Molecular Weight
402.400000
Exact Mass
402.167853
InChI
InChI=1S/C22H26O7/c1-25-17-7-5-13(10-19(17)27-3)9-15-16(12-29-22(15)24)21(23)14-6-8-18(26-2)20(11-14)28-4/h5-8,10-11,15-16,21,23H,9,12H2,1-4H3/t15-,16+,21+/m1/s1
InChIKey
MWTKKKPTALSSLI-XFQAVAEZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
105.69
TPSA
83.45
LogP / Solubility
WLOGP
2.79
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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