CAS RN: 2166616-74-4
(Rac)-IDO1-IN-5
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.20250629 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2166616-74-4
- Purity/Analytical Methods: >99.0%
2166616-74-4 / 4-fluoro-N-[1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide
Basic Information
CAS
2166616-74-4
Multi CAS
No
Molecular Formula
C23H25FN2O3
Molecular Weight
396.500000
Exact Mass
396.184921
SMILES
CC(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)
InChIKey
NUBWFWVVKLRSHS-UHFFFAOYSA-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
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