CAS RN: 17553-89-8
(R)-(-)-2,3,7,7a-Tetrahydro-7a-methyl-1H-indene-1,5(6H)-dione
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.20251003 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTT2636
- Purity/Analytical Methods: >98.0%(GC)
17553-89-8 / (7aR)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
Basic Information
CAS
17553-89-8
Multi CAS
No
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
SMILES
C[C@@]12CCC(=O)C=C1CCC2=O
InChI
InChI=1S/C10H12O2/c1-10-5-4-8(11)6-7(10)2-3-9(10)12/h6H,2-5H2,1H3/t10-/m1/s1
InChIKey
FNYAZSZTENLTRT-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.6
H-bond acceptors
2
Molar refractivity
44.67
TPSA
34.14
LogP / Solubility
WLOGP
1.64
MLOGP
1.44
XLogP3
0.3
Consensus LogP
1.13
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
