CAS RN: 1422-26-0
9-Oxodecanoic 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.20260208 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINO905445
1422-26-0 / 9-oxodecanoic acid
Basic Information
CAS
1422-26-0
Multi CAS
No
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
SMILES
CC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H2,1H3,(H,12,13)
InChIKey
BYFKKNYEIXWOQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.64
TPSA
54.37
LogP / Solubility
WLOGP
2.39
MLOGP
2.1
XLogP3
1.7
Consensus LogP
2.06
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.81
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)
-2.16
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
