CAS RN: 82717-40-6
1H-Indole-2-carboxylicacid,octahydro-(9CI)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250602 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS82717-40-6
- Purity/Analytical Methods: >99.0%
82717-40-6 / 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
Basic Information
CAS
82717-40-6
Multi CAS
No
Molecular Formula
C9H15NO2
Molecular Weight
169.220000
Exact Mass
169.110279
InChI
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)
InChIKey
CQYBNXGHMBNGCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.92
TPSA
49.33
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
-1
Consensus LogP
0.29
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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