CAS RN: 99891-77-7
Isoboonein acetate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250304 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS99891-77-7
- Purity/Analytical Methods: >99.0%
99891-77-7 / [(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] acetate
Basic Information
CAS
99891-77-7
Multi CAS
No
Molecular Formula
C11H16O4
Molecular Weight
212.240000
Exact Mass
212.104859
SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1COC(=O)C2)OC(=O)C
InChI
InChI=1S/C11H16O4/c1-6-9-5-14-11(13)4-8(9)3-10(6)15-7(2)12/h6,8-10H,3-5H2,1-2H3/t6-,8-,9-,10+/m1/s1
InChIKey
MBJHSEZGXPVNLN-QQRDMOCMSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
51.89
TPSA
52.6
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
1.2
Consensus LogP
1.11
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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