CAS RN: 29214-57-1
3-acetylheptane-2,6-dione
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.20260118 | 100mg | In stock | Shanghai | Inquiry |
- Product code: LINA908858
29214-57-1 / 3-acetylheptane-2,6-dione
Basic Information
CAS
29214-57-1
Multi CAS
Yes
Molecular Formula
C9H14O3
Molecular Weight
170.210000
Exact Mass
170.094294
InChI
InChI=1S/C9H14O3/c1-6(10)4-5-9(7(2)11)8(3)12/h9H,4-5H2,1-3H3
InChIKey
RQZJIXZNJBCGQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
44.77
TPSA
51.21
LogP / Solubility
WLOGP
1.15
MLOGP
1.01
XLogP3
-0.2
Consensus LogP
0.65
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-2.94
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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