CAS RN: 40435-57-2
3-Ketopelargonic acid
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.20250226 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS40435-57-2
- Purity/Analytical Methods: >99.0%
40435-57-2 / 3-oxononanoic acid
Basic Information
CAS
40435-57-2
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
InChI
InChI=1S/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3,(H,11,12)
InChIKey
KWMWMKVIKIREFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.02
TPSA
54.37
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
2.1
Consensus LogP
1.95
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-2.35
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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