CAS RN: 31080-39-4
2-n-Propylheptanoic 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.20250512 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINP894850
31080-39-4 / 2-propylheptanoic acid
Basic Information
CAS
31080-39-4
Multi CAS
Yes
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
InChI
InChI=1S/C10H20O2/c1-3-5-6-8-9(7-4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKey
RXGPYPPCEXISOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.18
TPSA
37.3
LogP / Solubility
WLOGP
3.07
MLOGP
2.7
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-1.59
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
2
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