CAS RN: 76086-99-2
SU 4942
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251022 | 5mg / 25mg / 100mg / 250mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS76086-99-2
- Purity/Analytical Methods: >99.0%
76086-99-2 / (3Z)-3-[(4-bromophenyl)methylidene]-1H-indol-2-one
Basic Information
CAS
76086-99-2
Multi CAS
Yes
Molecular Formula
BC15H10ORn
Molecular Weight
300.150000
Exact Mass
298.994580
InChI
InChI=1S/C15H10BrNO/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18/h1-9H,(H,17,18)/b13-9-
InChIKey
INAOSTJXLBNFMV-LCYFTJDESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
77.08
TPSA
29.1
LogP / Solubility
WLOGP
3.94
MLOGP
3.48
XLogP3
3.6
Consensus LogP
3.67
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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