CAS RN: 126239-77-8
3-(4-Hydroxyphenyl)propenoic acid (2R)-1-(β-D-glucopyranosyloxy)-3-hydroxypropan-2-yl ester
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.20250126 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS126239-77-8
- Purity/Analytical Methods: >99.0%
126239-77-8 / [(2R)-1-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
126239-77-8
Multi CAS
No
Molecular Formula
C18H24O10
Molecular Weight
400.400000
Exact Mass
400.136947
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@H](CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C18H24O10/c19-7-12(27-14(22)6-3-10-1-4-11(21)5-2-10)9-26-18-17(25)16(24)15(23)13(8-20)28-18/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13-,15-,16+,17-,18-/m1/s1
InChIKey
WYSRAMKKFNDRPR-BFQBLSCMSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
6
Molar refractivity
93.83
TPSA
166.14
LogP / Solubility
WLOGP
-1.87
MLOGP
-1.63
XLogP3
-1.1
Consensus LogP
-1.53
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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