CAS RN: 17056-94-9
1-(3-methoxy-2-naphthalenyl)Ethanone
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250602 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS17056-94-9
- Purity/Analytical Methods: >99.0%
17056-94-9 / 1-(3-methoxynaphthalen-2-yl)ethanone
Basic Information
CAS
17056-94-9
Multi CAS
No
Molecular Formula
C13H12O2
Molecular Weight
200.230000
Exact Mass
200.083730
SMILES
CC(=O)C1=CC2=CC=CC=C2C=C1OC
InChI
InChI=1S/C13H12O2/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)15-2/h3-8H,1-2H3
InChIKey
RNZWDMFJUYOHAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
60.5
TPSA
26.3
LogP / Solubility
WLOGP
3.05
MLOGP
2.68
XLogP3
2.8
Consensus LogP
2.84
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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