CAS RN: 52992-82-2
ACETYLISOCUPRESSICACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251109 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS52992-82-2
- Purity/Analytical Methods: >99.0%
52992-82-2 / methyl (1S,4aR,5S,8aR)-5-(5-acetyloxy-3-methylpent-3-enyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
Basic Information
CAS
52992-82-2
Multi CAS
Yes
Molecular Formula
C22H34O4
Molecular Weight
362.500000
Exact Mass
362.245710
InChI
InChI=1S/C22H34O4/c1-15(12-14-26-17(3)23)8-10-19-16(2)9-11-20-18(21(24)25-5)7-6-13-22(19,20)4/h12,18-20H,2,6-11,13-14H2,1,3-5H3/t18-,19-,20+,22-/m0/s1
InChIKey
MGQMYSVCEMGOPL-KEZQHZCBSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
102.44
TPSA
52.6
LogP / Solubility
WLOGP
4.84
MLOGP
4.28
XLogP3
5.1
Consensus LogP
4.74
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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