CAS RN: 1454585-39-7
Deacetylpleionesin C
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.20251211 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1454585-39-7
- Purity/Analytical Methods: >99.0%
1454585-39-7 / (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-10-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-7-ol
Basic Information
CAS
1454585-39-7
Multi CAS
No
Molecular Formula
C25H24O6
Molecular Weight
420.500000
Exact Mass
420.157288
SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CO)O
InChI
InChI=1S/C25H24O6/c1-29-20-10-14(4-8-19(20)28)25-18(12-26)24-17-6-3-13-9-15(27)5-7-16(13)23(17)21(30-2)11-22(24)31-25/h4-5,7-11,18,25-28H,3,6,12H2,1-2H3/t18-,25+/m1/s1
InChIKey
XKQDVEXEOLLCBI-CJAUYULYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
115.36
TPSA
88.38
LogP / Solubility
WLOGP
4.09
MLOGP
3.63
XLogP3
3.7
Consensus LogP
3.81
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
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)
-2.38
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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