CAS RN: 16555-98-9
6-acetyl-7-hydroxy-4-methyl-2H-chromen-2-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260123 | 100mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS16555-98-9
- Purity/Analytical Methods: >99.0%
16555-98-9 / 6-acetyl-7-hydroxy-4-methylchromen-2-one
Basic Information
CAS
16555-98-9
Multi CAS
No
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)C(=O)C)O
InChI
InChI=1S/C12H10O4/c1-6-3-12(15)16-11-5-10(14)9(7(2)13)4-8(6)11/h3-5,14H,1-2H3
InChIKey
AYAFDQIOLUUJHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.89
TPSA
67.51
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
2.1
Consensus LogP
1.96
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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