CAS RN: 13021-18-6
1-(4′-METHOXY-BIPHENYL-4-YL)-ETHANONE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260524 | 200mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS13021-18-6
- Purity/Analytical Methods: >99.0%
13021-18-6 / 1-[4-(4-methoxyphenyl)phenyl]ethanone
Basic Information
CAS
13021-18-6
Multi CAS
No
Molecular Formula
C15H14O2
Molecular Weight
226.270000
Exact Mass
226.099380
SMILES
CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC
InChI
InChI=1S/C15H14O2/c1-11(16)12-3-5-13(6-4-12)14-7-9-15(17-2)10-8-14/h3-10H,1-2H3
InChIKey
AITDOOYSOAAUPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
68.43
TPSA
26.3
LogP / Solubility
WLOGP
3.56
MLOGP
3.14
XLogP3
3.4
Consensus LogP
3.37
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.45
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)
-1.57
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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- CAS RN: 13025-99-5
- Product Code: starshine_CAS13025-99-5
- Purity/Analytical method: >99.0%
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