CAS RN: 25110-61-6
3-PROPYLHEXANOIC 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.20250824 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS25110-61-6
- Purity/Analytical Methods: >99.0%
25110-61-6 / 3-propylhexanoic acid
Basic Information
CAS
25110-61-6
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
SMILES
CCCC(CCC)CC(=O)O
InChI
InChI=1S/C9H18O2/c1-3-5-8(6-4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
VSWVHHCWUCZFBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.56
TPSA
37.3
LogP / Solubility
WLOGP
2.68
MLOGP
2.35
XLogP3
3.2
Consensus LogP
2.74
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.63
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)
-1.78
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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