CAS RN: 14171-89-2
6-PHENYL-HEXAN-2-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.20250127 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS14171-89-2
- Purity/Analytical Methods: >99.0%
14171-89-2 / 6-phenylhexan-2-one
Basic Information
CAS
14171-89-2
Multi CAS
No
Molecular Formula
C12H16O
Molecular Weight
176.250000
Exact Mass
176.120115
SMILES
CC(=O)CCCCC1=CC=CC=C1
InChI
InChI=1S/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKey
RVHCOKLJDUVNOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
54.68
TPSA
17.07
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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