![CAS 459429-39-1 N-(2-Bromophenyl)-N’-[2-[ethyl(3-methylphenyl)amino]ethyl]-urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/459429-39-1.gif)
CAS RN: 459429-39-1
N-(2-Bromophenyl)-N’-[2-[ethyl(3-methylphenyl)amino]ethyl]-urea
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.20260512 | 5mg / 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS459429-39-1
- Purity/Analytical Methods: >99.0%
459429-39-1 / 1-(2-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
Basic Information
CAS
459429-39-1
Multi CAS
No
Molecular Formula
BC18H22ORn3
Molecular Weight
376.300000
Exact Mass
375.094620
InChI
InChI=1S/C18H22BrN3O/c1-3-22(15-8-6-7-14(2)13-15)12-11-20-18(23)21-17-10-5-4-9-16(17)19/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,23)
InChIKey
IFJYEGJUQIBBQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
100.23
TPSA
44.37
LogP / Solubility
WLOGP
4.41
MLOGP
3.9
XLogP3
4.2
Consensus LogP
4.17
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.48
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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