CAS RN: 3570-40-9
Albaspidin AA
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251211 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS3570-40-9
- Purity/Analytical Methods: >99.0%
3570-40-9 / 2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Basic Information
CAS
3570-40-9
Multi CAS
No
Molecular Formula
C21H24O8
Molecular Weight
404.400000
Exact Mass
404.147118
InChI
InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h24-27H,7H2,1-6H3
InChIKey
OBCJMBQBESJUST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
102.17
TPSA
149.2
LogP / Solubility
WLOGP
3.02
MLOGP
2.68
XLogP3
1.4
Consensus LogP
2.37
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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