![CAS 40661-45-8 4-[2-(β-D-Glucopyranosyloxy)ethyl]-4-hydroxy-2,5-cyclohexadien-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/40661-45-8.gif)
CAS RN: 40661-45-8
4-[2-(β-D-Glucopyranosyloxy)ethyl]-4-hydroxy-2,5-cyclohexadien-1-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251008 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS40661-45-8
- Purity/Analytical Methods: >99.0%
40661-45-8 / 4-hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one
Basic Information
CAS
40661-45-8
Multi CAS
Yes
Molecular Formula
C14H20O8
Molecular Weight
316.300000
Exact Mass
316.115818
InChI
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1
InChIKey
VTVARPTUBCBNJX-WJTVCTBASA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.64
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
72.57
TPSA
136.68
LogP / Solubility
WLOGP
-2.38
MLOGP
-2.08
XLogP3
-2.1
Consensus LogP
-2.19
Log S (ESOL)
0.03
Class (ESOL)
Highly soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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