CAS RN: 41654-04-0
5-methyl-4-oxo-hexanoic acid
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.20260225 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM926896
41654-04-0 / 5-methyl-4-oxohexanoic acid
Basic Information
CAS
41654-04-0
Multi CAS
No
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
InChI
InChI=1S/C7H12O3/c1-5(2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKey
GQWLYLDUDAANSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.71
TPSA
54.37
LogP / Solubility
WLOGP
1.08
MLOGP
0.94
XLogP3
0.6
Consensus LogP
0.87
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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