CAS RN: 171046-93-8
3-(3-Methoxyphenyl)cyclohexanone
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.20250303 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS171046-93-8
- Purity/Analytical Methods: >99.0%
171046-93-8 / 3-(3-methoxyphenyl)cyclohexan-1-one
Basic Information
CAS
171046-93-8
Multi CAS
No
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
SMILES
COC1=CC=CC(=C1)C2CCCC(=O)C2
InChI
InChI=1S/C13H16O2/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10/h3,5,7,9-10H,2,4,6,8H2,1H3
InChIKey
ITELCHXDAYGAGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.21
TPSA
26.3
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
2.3
Consensus LogP
2.6
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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