CAS RN: 61899-42-1
3-(1,1-Dimethylallyl)-8-hydroxy-7-methoxycoumarin
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.20251030 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS61899-42-1
- Purity/Analytical Methods: >99.0%
61899-42-1 / 8-hydroxy-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
Basic Information
CAS
61899-42-1
Multi CAS
No
Molecular Formula
C15H16O4
Molecular Weight
260.280000
Exact Mass
260.104859
InChI
InChI=1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(18-4)12(16)13(9)19-14(10)17/h5-8,16H,1H2,2-4H3
InChIKey
KNZZAAGBIUZSNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.92
TPSA
59.67
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
3.5
Consensus LogP
3.03
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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