CAS RN: 252333-71-4
9,9′-O-isopropyllidene-isolariciresil
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.20250810 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS252333-71-4
- Purity/Analytical Methods: >99.0%
252333-71-4 / (5aR,6S,11aR)-6-(4-hydroxy-3-methoxyphenyl)-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-8-ol
Basic Information
CAS
252333-71-4
Multi CAS
No
Molecular Formula
C23H28O6
Molecular Weight
400.500000
Exact Mass
400.188589
SMILES
CC1(OC[C@@H]2CC3=CC(=C(C=C3[C@@H]([C@H]2CO1)C4=CC(=C(C=C4)O)OC)O)OC)C
InChI
InChI=1S/C23H28O6/c1-23(2)28-11-15-7-14-9-21(27-4)19(25)10-16(14)22(17(15)12-29-23)13-5-6-18(24)20(8-13)26-3/h5-6,8-10,15,17,22,24-25H,7,11-12H2,1-4H3/t15-,17-,22-/m0/s1
InChIKey
SNCSNQKSYHFYSD-YHEJKZAPSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
107.83
TPSA
77.38
LogP / Solubility
WLOGP
3.82
MLOGP
3.38
XLogP3
3.6
Consensus LogP
3.6
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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