CAS RN: 166599-63-9
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260424 | 5mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS166599-63-9
- Purity/Analytical Methods: >99.0%
166599-63-9 / [6-bromo-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
Basic Information
CAS
166599-63-9
Multi CAS
No
Molecular Formula
C23H25BrN2O3
Molecular Weight
457.400000
Exact Mass
456.104860
SMILES
CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)Br)C(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H25BrN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3
InChIKey
DUYGSAPQVOBOCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
118.06
TPSA
43.7
LogP / Solubility
WLOGP
4.28
MLOGP
3.8
XLogP3
4
Consensus LogP
4.03
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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