CAS RN: 53666-72-1
7-Hydroxy-3-isopropyl-4-methyl-chromen-2-one
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.20250714 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS53666-72-1
- Purity/Analytical Methods: >99.0%
53666-72-1 / 7-hydroxy-4-methyl-3-propan-2-ylchromen-2-one
Basic Information
CAS
53666-72-1
Multi CAS
No
Molecular Formula
C13H14O3
Molecular Weight
218.250000
Exact Mass
218.094294
InChI
InChI=1S/C13H14O3/c1-7(2)12-8(3)10-5-4-9(14)6-11(10)16-13(12)15/h4-7,14H,1-3H3
InChIKey
IZOCZZMTQMWKLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.97
TPSA
50.44
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly 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)
-1.97
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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