CAS RN: 22328-90-1
Hexanoic acid, 3-Methyl-, (R)-
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.20251022 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS22328-90-1
- Purity/Analytical Methods: >99.0%
22328-90-1 / (3R)-3-methylhexanoic acid
Basic Information
CAS
22328-90-1
Multi CAS
No
Molecular Formula
C7H14O2
Molecular Weight
130.180000
Exact Mass
130.099380
SMILES
CCC[C@@H](C)CC(=O)O
InChI
InChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1
InChIKey
NZQMQVJXSRMTCJ-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.32
TPSA
37.3
LogP / Solubility
WLOGP
1.9
MLOGP
1.66
XLogP3
2.1
Consensus LogP
1.89
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.56
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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