CAS RN: 226560-96-9
Amarol A
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.20260117 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS226560-96-9
- Purity/Analytical Methods: >99.0%
226560-96-9 / 2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzofuran-3-one
Basic Information
CAS
226560-96-9
Multi CAS
No
Molecular Formula
C15H12O8
Molecular Weight
320.250000
Exact Mass
320.053217
SMILES
C1=C(C=C(C(=C1O)O)O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O
InChI
InChI=1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2
InChIKey
KZFYMOSMINTUQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
6
Molar refractivity
74.82
TPSA
147.68
LogP / Solubility
WLOGP
0.72
MLOGP
0.65
XLogP3
1.5
Consensus LogP
0.96
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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