CAS RN: 1562492-32-3
Pomegralignan
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260328 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1562492-32-3
- Purity/Analytical Methods: >99.0%
1562492-32-3 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
Basic Information
CAS
1562492-32-3
Multi CAS
No
Molecular Formula
C24H28O12
Molecular Weight
508.500000
Exact Mass
508.158076
SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C24H28O12/c1-32-15-6-10(3-4-14(15)27)21-13(8-25)12-5-11(7-16(33-2)22(12)35-21)23(31)36-24-20(30)19(29)18(28)17(9-26)34-24/h3-7,13,17-21,24-30H,8-9H2,1-2H3/t13-,17+,18+,19-,20+,21+,24-/m0/s1
InChIKey
DRSIREWMODXMBU-WTJKROCISA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
120.03
TPSA
184.6
LogP / Solubility
WLOGP
-0.42
MLOGP
-0.34
XLogP3
-0.1
Consensus LogP
-0.29
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-6.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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