CAS RN: 127053-22-9
NABUMETONE RELATED COMPOUND A (15 MG) (1-(6-METHOXY-2-NAPHTHYL)-BUT-1-EN-3-ONE)
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.20250827 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS127053-22-9
- Purity/Analytical Methods: >99.0%
127053-22-9 / (E)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one
Basic Information
CAS
127053-22-9
Multi CAS
No
Molecular Formula
C15H14O2
Molecular Weight
226.270000
Exact Mass
226.099380
SMILES
CC(=O)/C=C/C1=CC2=C(C=C1)C=C(C=C2)OC
InChI
InChI=1S/C15H14O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h3-10H,1-2H3/b4-3+
InChIKey
ODKROFHKPKRFPM-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
70.22
TPSA
26.3
LogP / Solubility
WLOGP
3.45
MLOGP
3.04
XLogP3
3.3
Consensus LogP
3.26
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65
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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