CAS RN: 252333-72-5
Isotaxiresinol 9,9′-acetonide
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.20250721 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS252333-72-5
- Purity/Analytical Methods: >99.0%
252333-72-5 / 4-[(5aR,6S,11aR)-8-hydroxy-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-6-yl]benzene-1,2-diol
Basic Information
CAS
252333-72-5
Multi CAS
No
Molecular Formula
C22H26O6
Molecular Weight
386.400000
Exact Mass
386.172939
SMILES
CC1(OC[C@@H]2CC3=CC(=C(C=C3[C@@H]([C@H]2CO1)C4=CC(=C(C=C4)O)O)O)OC)C
InChI
InChI=1S/C22H26O6/c1-22(2)27-10-14-6-13-8-20(26-3)19(25)9-15(13)21(16(14)11-28-22)12-4-5-17(23)18(24)7-12/h4-5,7-9,14,16,21,23-25H,6,10-11H2,1-3H3/t14-,16-,21-/m0/s1
InChIKey
GACLBPGDLVRRRN-HTZUNMPGSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
102.94
TPSA
88.38
LogP / Solubility
WLOGP
3.52
MLOGP
3.12
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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