CAS RN: 59896-39-8
3-Hydroxy-6-methyloctanoic 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.20260227 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINH906965
59896-39-8 / 3-hydroxy-6-methyloctanoic acid
Basic Information
CAS
59896-39-8
Multi CAS
No
Molecular Formula
C9H18O3
Molecular Weight
174.240000
Exact Mass
174.125594
InChI
InChI=1S/C9H18O3/c1-3-7(2)4-5-8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKey
CKOHYUUVZVLYIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.95
TPSA
57.53
LogP / Solubility
WLOGP
1.65
MLOGP
1.45
XLogP3
1.7
Consensus LogP
1.6
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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