CAS RN: 291535-65-4
shegansu B
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251126 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS291535-65-4
- Purity/Analytical Methods: >99.0%
291535-65-4 / 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
Basic Information
CAS
291535-65-4
Multi CAS
Yes
Molecular Formula
C30H26O8
Molecular Weight
514.500000
Exact Mass
514.162768
InChI
InChI=1S/C30H26O8/c1-36-26-13-18(5-6-25(26)35)29-28(19-11-22(33)15-23(34)12-19)24-9-17(10-27(37-2)30(24)38-29)4-3-16-7-20(31)14-21(32)8-16/h3-15,28-29,31-35H,1-2H3/b4-3+/t28-,29+/m0/s1
InChIKey
JZRNLEJUOUYRLZ-ZEALOZJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
141.34
TPSA
128.84
LogP / Solubility
WLOGP
5.67
MLOGP
5.03
XLogP3
5.3
Consensus LogP
5.33
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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