CAS RN: 1613152-34-3
1-O-Acetyl-6-O-isobutyrylbritannilactone
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.20250307 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1613152-34-3
- Purity/Analytical Methods: >99.0%
1613152-34-3 / [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate
Basic Information
CAS
1613152-34-3
Multi CAS
No
Molecular Formula
C21H30O6
Molecular Weight
378.500000
Exact Mass
378.204239
SMILES
CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(C)C)[C@@H](C)CCCOC(=O)C
InChI
InChI=1S/C21H30O6/c1-11(2)20(23)27-19-17(12(3)8-7-9-25-15(6)22)13(4)10-16-18(19)14(5)21(24)26-16/h11-12,16,18-19H,5,7-10H2,1-4,6H3/t12-,16+,18+,19+/m0/s1
InChIKey
XHBHYMSLBWDFRZ-ZLKDORHNSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
99.58
TPSA
78.9
LogP / Solubility
WLOGP
3.35
MLOGP
2.97
XLogP3
2.9
Consensus LogP
3.07
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65
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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