CAS RN: 77636-05-6
Aculeatin
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.20250104 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS77636-05-6
- Purity/Analytical Methods: >99.0%
77636-05-6 / 6-[(3,3-dimethyloxiran-2-yl)methyl]-5,7-dimethoxychromen-2-one
Basic Information
CAS
77636-05-6
Multi CAS
No
Molecular Formula
C16H18O5
Molecular Weight
290.310000
Exact Mass
290.115424
InChI
InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-11(18-3)8-12-9(15(10)19-4)5-6-14(17)20-12/h5-6,8,13H,7H2,1-4H3
InChIKey
DZSSBQWTSOMKDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
78.24
TPSA
61.2
LogP / Solubility
WLOGP
2.53
MLOGP
2.24
XLogP3
2.4
Consensus LogP
2.39
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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