CAS RN: 1237479-05-8
5-(3,4-Dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2-methoxyphenyl beta-D-glucopyranosiduronic 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.20250220 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1237479-05-8
- Purity/Analytical Methods: >99.0%
1237479-05-8 / (2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Basic Information
CAS
1237479-05-8
Multi CAS
No
Molecular Formula
C22H22O12
Molecular Weight
478.400000
Exact Mass
478.111126
SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
InChIKey
PJAUEKWZQWLQSU-WDXLFLMVSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
6
Molar refractivity
110.03
TPSA
192.44
LogP / Solubility
WLOGP
0.08
MLOGP
0.11
XLogP3
0.8
Consensus LogP
0.33
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-5.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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