CAS RN: 2166616-75-5
LY-3381916
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251023 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2166616-75-5
- Purity/Analytical Methods: >99.0%
2166616-75-5 / 4-fluoro-N-[(1R)-1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide
Basic Information
CAS
2166616-75-5
Multi CAS
No
Molecular Formula
C23H25FN2O3
Molecular Weight
396.500000
Exact Mass
396.184921
SMILES
C[C@H](C1=CC2=C(C=C1)N(CC2)C(=O)C3CCOCC3)NC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H25FN2O3/c1-15(25-22(27)16-2-5-20(24)6-3-16)18-4-7-21-19(14-18)8-11-26(21)23(28)17-9-12-29-13-10-17/h2-7,14-15,17H,8-13H2,1H3,(H,25,27)/t15-/m1/s1
InChIKey
NUBWFWVVKLRSHS-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
108.32
TPSA
58.64
LogP / Solubility
WLOGP
3.63
MLOGP
3.22
XLogP3
2.9
Consensus LogP
3.25
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
(S)-IDO1-IN-5
- CAS RN: 2166616-76-6
- Product Code: starshine_CAS2166616-76-6
- Purity/Analytical method: >99.0%
-
3-(benzyloxy)bicyclo[1.1.1]pentane-1-carboxylic acid
- CAS RN: 2166647-54-5
- Product Code: SSC-103952
-
trans-Cyclobutane-1,3-dicarboxylic acid mono-tert-butyl ester
- CAS RN: 2166836-11-7
- Product Code: SSC-103987
-
tert-butyl 6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
- CAS RN: 2166851-15-4
- Product Code: starshine_CAS2166851-15-4
- Purity/Analytical method: >99.0%
-
-
benzyl (3-formylbicyclo[1.1.1]pentan-1-yl)carbamate
- CAS RN: 2166952-44-7
- Product Code: starshine_CAS2166952-44-7
- Purity/Analytical method: >99.0%
![CAS 2166647-54-5 3-(benzyloxy)bicyclo[1.1.1]pentane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2166647-54-5.png)
![CAS 2166851-15-4 tert-butyl 6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2166851-15-4.png)
![CAS 2166952-44-7 benzyl (3-formylbicyclo[1.1.1]pentan-1-yl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2166952-44-7.png)