CAS RN: 682802-80-8
5-BROMO-6-CHLORO-3-INDOXYL NONANOATE
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.20260509 | 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS682802-80-8
- Purity/Analytical Methods: >99.0%
682802-80-8 / (5-bromo-6-chloro-1H-indol-3-yl) nonanoate
Basic Information
CAS
682802-80-8
Multi CAS
No
Molecular Formula
C17H21BRCLNO2
Molecular Weight
386.700000
Exact Mass
385.044420
InChI
InChI=1S/C17H21BrClNO2/c1-2-3-4-5-6-7-8-17(21)22-16-11-20-15-10-14(19)13(18)9-12(15)16/h9-11,20H,2-8H2,1H3
InChIKey
IDBLIPXDRLAWIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
94.64
TPSA
42.09
LogP / Solubility
WLOGP
6.24
MLOGP
5.51
XLogP3
6.7
Consensus LogP
6.15
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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