CAS RN: 899822-97-0
3-nitro-1-(4-octylphenyl)-preopanone
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.20251018 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS899822-97-0
- Purity/Analytical Methods: >99.0%
899822-97-0 / 3-nitro-1-(4-octylphenyl)propan-1-one
Basic Information
CAS
899822-97-0
Multi CAS
No
Molecular Formula
C17H25NO3
Molecular Weight
291.400000
Exact Mass
291.183444
InChI
InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18(20)21/h9-12H,2-8,13-14H2,1H3
InChIKey
NJNSEIUIBRRLDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
84.33
TPSA
60.21
LogP / Solubility
WLOGP
4.44
MLOGP
3.92
XLogP3
5.4
Consensus LogP
4.59
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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