CAS RN: 133950-70-6
5-BROMO-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.20260302 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS133950-70-6
- Purity/Analytical Methods: >99.0%
133950-70-6 / (5-bromo-1H-indol-3-yl) nonanoate
Basic Information
CAS
133950-70-6
Multi CAS
No
Molecular Formula
C17H22BrNO2
Molecular Weight
352.300000
Exact Mass
351.083390
SMILES
CCCCCCCCC(=O)OC1=CNC2=C1C=C(C=C2)Br
InChI
InChI=1S/C17H22BrNO2/c1-2-3-4-5-6-7-8-17(20)21-16-12-19-15-10-9-13(18)11-14(15)16/h9-12,19H,2-8H2,1H3
InChIKey
KWRFASVVDCCIEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.63
TPSA
42.09
LogP / Solubility
WLOGP
5.59
MLOGP
4.93
XLogP3
6
Consensus LogP
5.51
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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