CAS RN: 104454-71-9
Ipenoxazone
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.20251217 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS104454-71-9
- Purity/Analytical Methods: >99.0%
104454-71-9 / (4S,5R)-3-[3-(azepan-1-yl)propyl]-4-(2-methylpropyl)-5-phenyl-1,3-oxazolidin-2-one
MLV-6976 | Mlv 6976 | 2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4S-cis)-
Basic Information
CAS
104454-71-9
Multi CAS
Yes
Molecular Formula
C22H34N2O2
Molecular Weight
358.500000
Exact Mass
358.262028
SMILES
CC(C)C[C@H]1[C@H](OC(=O)N1CCCN2CCCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C22H34N2O2/c1-18(2)17-20-21(19-11-6-5-7-12-19)26-22(25)24(20)16-10-15-23-13-8-3-4-9-14-23/h5-7,11-12,18,20-21H,3-4,8-10,13-17H2,1-2H3/t20-,21+/m0/s1
InChIKey
DQNMZSIJHFEYTM-LEWJYISDSA-N
Synonyms
MLV-6976
Mlv 6976
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4S-cis)-
RefChem:148628
Ipenoxazone
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
105.14
TPSA
32.78
LogP / Solubility
WLOGP
4.86
MLOGP
4.3
XLogP3
4.8
Consensus LogP
4.65
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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