![CAS 444179-57-1 (alphaR)-alpha-[[(2E)-3-[3-[[(1Z)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethenyl]oxy]-4-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/444179-57-1.gif)
CAS RN: 444179-57-1
(alphaR)-alpha-[[(2E)-3-[3-[[(1Z)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethenyl]oxy]-4-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid
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.20260425 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS444179-57-1
- Purity/Analytical Methods: >99.0%
444179-57-1 / (2R)-2-[(E)-3-[3-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Basic Information
CAS
444179-57-1
Multi CAS
Yes
Molecular Formula
C27H22O12
Molecular Weight
538.500000
Exact Mass
538.111126
InChI
InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-/t24-/m1/s1
InChIKey
HFTLCJIFEZUOCR-RAXODLQLSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.07
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
7
Molar refractivity
134.14
TPSA
211.28
LogP / Solubility
WLOGP
2.97
MLOGP
2.66
XLogP3
3.7
Consensus LogP
3.11
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
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)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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