CAS RN: 89534-40-7
Butanoic acid,3-(ethylthio)-
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.20260113 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS89534-40-7
- Purity/Analytical Methods: >99.0%
89534-40-7 / 3-ethylsulfanylbutanoic acid
Basic Information
CAS
89534-40-7
Multi CAS
No
Molecular Formula
C6H12O2S
Molecular Weight
148.230000
Exact Mass
148.055801
InChI
InChI=1S/C6H12O2S/c1-3-9-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
CFYGRPLJFXVZKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.85
TPSA
37.3
LogP / Solubility
WLOGP
1.6
MLOGP
1.4
XLogP3
1.2
Consensus LogP
1.4
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.43
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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