CAS RN: 613684-55-2
“erythro-Guaiacylglycerol-β-O-4′-dehydrodisinapyl ether”
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260203 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS613684-55-2
- Purity/Analytical Methods: >99.0%
613684-55-2 / (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol
Basic Information
CAS
613684-55-2
Multi CAS
Yes
Molecular Formula
C31H36O11
Molecular Weight
584.600000
Exact Mass
584.225762
InChI
InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28+,29+/m1/s1
InChIKey
LCXGTSCVCJANHX-BVTOZUDXSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
13
H-bond acceptors
11
H-bond donors
5
Molar refractivity
152.98
TPSA
156.53
LogP / Solubility
WLOGP
3.12
MLOGP
2.79
XLogP3
2
Consensus LogP
2.64
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
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)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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