CAS RN: 85549-54-8
DL-B-HYDROXYCAPRYLIC ACID METHYL ESTER
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.20260324 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS85549-54-8
- Purity/Analytical Methods: >99.0%
85549-54-8 / methyl 3-hydroxyoctanoate
Basic Information
CAS
85549-54-8
Multi CAS
No
Molecular Formula
C9H18O3
Molecular Weight
174.240000
Exact Mass
174.125594
InChI
InChI=1S/C9H18O3/c1-3-4-5-6-8(10)7-9(11)12-2/h8,10H,3-7H2,1-2H3
InChIKey
FHWBTAQRRDZDIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.78
TPSA
46.53
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
1.8
Consensus LogP
1.53
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.72
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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