CAS RN: 1469-95-0
1,3,5-Hexanetrione,1-phenyl-
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.20250106 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1469-95-0
- Purity/Analytical Methods: >99.0%
1469-95-0 / 1-phenylhexane-1,3,5-trione
Basic Information
CAS
1469-95-0
Multi CAS
No
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
SMILES
CC(=O)CC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H12O3/c1-9(13)7-11(14)8-12(15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey
PWYYHTLZMQHPLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
55.69
TPSA
51.21
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
1.3
Consensus LogP
1.57
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.68
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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