CAS RN: 57689-16-4
6-METHYL-3-OXO-HEPTANOIC ACID ETHYL ESTER
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.20260513 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS57689-16-4
- Purity/Analytical Methods: >99.0%
57689-16-4 / ethyl 6-methyl-3-oxoheptanoate
Basic Information
CAS
57689-16-4
Multi CAS
No
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
InChI
InChI=1S/C10H18O3/c1-4-13-10(12)7-9(11)6-5-8(2)3/h8H,4-7H2,1-3H3
InChIKey
LLAQANOMMFENEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
50.33
TPSA
43.37
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
1.9
Consensus LogP
1.85
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.48
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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